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ASINEX-ZINC00931222

 MMsINC code: MMs00224744
Type: Neutral
Formula: C29H26N4O4
SMILES:   O(C(=O)c1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1ccccc1)C(=O)NCc1ccccc1
)C
InChI:   InChI=1/C29H26N4O4/c1-37-29(36)24-14-12-23(13-15-24)26(27(34)32-18-21-8-4-2-5-9-21)33(20-22-10-6-3-7-11-22)28(35)25-19-30-16-17-31-25/h2-17,19,26H,18,20H2,1H3,(H,32,34)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.551 g/mol  logS: -4.91966  SlogP: 4.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156162  Sterimol/B1: 2.26642  Sterimol/B2: 5.08777  Sterimol/B3: 7.70222
  Sterimol/B4: 8.74208  Sterimol/L: 18.1996 
 
 Surface and Volume Properties
  Accessible surface: 762.96  Positive charged surface: 491.846  Negative charged surface: 271.115  Volume: 470.25
  Hydrophobic surface: 645.905  Hydrophilic surface: 117.055
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.