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CHEMDIV-ZINC06721165

 MMsINC code: MMs01000689
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(Cc1nn2c(N=C(C=C2c2ccc(OC)cc2)C)c1-c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H23N3O2/c1-19-17-25(20-13-15-22(31-2)16-14-20)30-27(28-19)26(21-9-5-3-6-10-21)24(29-30)18-32-23-11-7-4-8-12-23/h3-17H,18H2,1-2H3

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Potential Energy
Epot(MMFF94)=141.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.42526  SlogP: 6.21659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768157  Sterimol/B1: 2.17852  Sterimol/B2: 2.89529  Sterimol/B3: 4.54598
  Sterimol/B4: 11.6685  Sterimol/L: 16.1516 
 
 Surface and Volume Properties
  Accessible surface: 750.042  Positive charged surface: 462.653  Negative charged surface: 287.388  Volume: 418.375
  Hydrophobic surface: 709.443  Hydrophilic surface: 40.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.