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CHEMBRIDGE-ZINC05013686

 MMsINC code: MMs00826488
Type: Neutral
Formula: C27H21N3O
SMILES:   O=C1N(c2c(cccc2)C1(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)CC=
C
InChI:   InChI=1/C27H21N3O/c1-2-15-30-25-14-8-5-11-20(25)27(26(30)31,21-16-28-23-12-6-3-9-18(21)23)22-17-29-24-13-7-4-10-19(22)24/h2-14,16-17,28-29H,1,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.485 g/mol  logS: -6.0258  SlogP: 5.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.439622  Sterimol/B1: 2.37351  Sterimol/B2: 2.42212  Sterimol/B3: 8.83742
  Sterimol/B4: 11.0792  Sterimol/L: 13.7312 
 
 Surface and Volume Properties
  Accessible surface: 641.856  Positive charged surface: 363.95  Negative charged surface: 273.567  Volume: 397.5
  Hydrophobic surface: 499.021  Hydrophilic surface: 142.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.