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ANALYTICONDISCOVERY-ZINC04201097

MMsINC code: MMs00029757

Type: Neutral
Formula: C29H34N6O5
SMILES:   O(C)c1cc(NC(=O)NC2CCN(C(=O)C=C(C)C)C2C(=O)NC(Cc2c3c([nH]c2)c
ccc3)C(=O)N)ccc1
InChI:   InChI=1/C29H34N6O5/c1-17(2)13-25(36)35-12-11-23(34-29(39)32-19-7-6-8-20(15-19)40-3)26(35)28(38)33-24(27(30)37)14-18-16-31-22-10-5-4-9-21(18)22/h4-10,13,15-16,23-24,26,31H,11-12,14H2,1-3H3,(H2,30,37)(H,33,38)(H2,32,34,39)/t23-,24+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.628 g/mol  logS: -5.62319  SlogP: 2.44647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119998  Sterimol/B1: 3.7027  Sterimol/B2: 4.03841  Sterimol/B3: 5.9811
  Sterimol/B4: 9.05472  Sterimol/L: 19.3758 
 
 Surface and Volume Properties
  Accessible surface: 848.307  Positive charged surface: 564.209  Negative charged surface: 280.53  Volume: 522.875
  Hydrophobic surface: 656.651  Hydrophilic surface: 191.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.