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NCID-ZINC01664901

 MMsINC code: MMs02301083
Type: Neutral
Formula: C29H25N3O
SMILES:   O=C1N=C(NC1(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C29H25N3O/c33-27-29(25-17-9-3-10-18-25,26-19-11-4-12-20-26)31-28(30-27)32(21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-20H,21-22H2,(H,30,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.539 g/mol  logS: -7.20086  SlogP: 5.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183433  Sterimol/B1: 2.70012  Sterimol/B2: 3.89837  Sterimol/B3: 5.42876
  Sterimol/B4: 11.2926  Sterimol/L: 14.7178 
 
 Surface and Volume Properties
  Accessible surface: 689.926  Positive charged surface: 364.705  Negative charged surface: 325.221  Volume: 437.5
  Hydrophobic surface: 636.38  Hydrophilic surface: 53.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.