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CHEMBLOCK-ZINC00795722

 MMsINC code: MMs00509320
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C(NCc1cccnc1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H23N3O2/c31-26(29-19-20-10-9-17-28-18-20)23-15-7-8-16-24(23)30-27(32)25(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-18,25H,19H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -5.71469  SlogP: 5.0486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146521  Sterimol/B1: 3.19119  Sterimol/B2: 5.06986  Sterimol/B3: 7.1629
  Sterimol/B4: 7.52717  Sterimol/L: 19.4682 
 
 Surface and Volume Properties
  Accessible surface: 727.328  Positive charged surface: 445.575  Negative charged surface: 281.753  Volume: 414.625
  Hydrophobic surface: 658.297  Hydrophilic surface: 69.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.