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PUBCHEM-ZINC01068421

 MMsINC code: MMs02763640
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C(Nc1cc(NC(=O)C)ccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CCC
InChI:   InChI=1/C27H25N3O2/c1-3-7-19-12-14-20(15-13-19)26-17-24(23-10-4-5-11-25(23)30-26)27(32)29-22-9-6-8-21(16-22)28-18(2)31/h4-6,8-17H,3,7H2,1-2H3,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -8.0524  SlogP: 6.06497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331653  Sterimol/B1: 2.5122  Sterimol/B2: 2.7637  Sterimol/B3: 4.98676
  Sterimol/B4: 10.9162  Sterimol/L: 21.7887 
 
 Surface and Volume Properties
  Accessible surface: 757.412  Positive charged surface: 443.944  Negative charged surface: 302.691  Volume: 421.125
  Hydrophobic surface: 636.23  Hydrophilic surface: 121.182
 
 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.