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ANALYTICONDISCOVERY-ZINC03838538

 MMsINC code: MMs00025975
Type: Neutral
Formula: C29H30N4O5
SMILES:   O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)c3ccc(N(C)C)cc
3)C2=O)cc1
InChI:   InChI=1/C29H30N4O5/c1-31(2)20-8-5-18(6-9-20)28(35)32-13-14-33-25(17-32)27(34)30-24-12-7-19(15-23(24)29(33)36)22-11-10-21(37-3)16-26(22)38-4/h5-12,15-16,25H,13-14,17H2,1-4H3,(H,30,34)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.582 g/mol  logS: -6.21382  SlogP: 3.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449465  Sterimol/B1: 2.72191  Sterimol/B2: 2.7674  Sterimol/B3: 5.42002
  Sterimol/B4: 9.2304  Sterimol/L: 23.2066 
 
 Surface and Volume Properties
  Accessible surface: 805.305  Positive charged surface: 601.025  Negative charged surface: 199.243  Volume: 481.5
  Hydrophobic surface: 674.4  Hydrophilic surface: 130.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.