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CHEMBRIDGE-ZINC02054577

 MMsINC code: MMs00701018
Type: Neutral
Formula: C30H25N3O2
SMILES:   O=C(N\C(=C\c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)Nc1cc(ccc1)C)c1ccc
cc1
InChI:   InChI=1/C30H25N3O2/c1-20-9-8-12-23(17-20)31-30(35)26(32-29(34)22-10-4-3-5-11-22)19-21-15-16-28-25(18-21)24-13-6-7-14-27(24)33(28)2/h3-19H,1-2H3,(H,31,35)(H,32,34)/b26-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.549 g/mol  logS: -8.37122  SlogP: 6.40872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258348  Sterimol/B1: 2.47855  Sterimol/B2: 3.22319  Sterimol/B3: 3.67429
  Sterimol/B4: 11.8625  Sterimol/L: 20.106 
 
 Surface and Volume Properties
  Accessible surface: 764.423  Positive charged surface: 426.362  Negative charged surface: 327.296  Volume: 452.625
  Hydrophobic surface: 709.332  Hydrophilic surface: 55.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.