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ENAMINE-ZINC05692314

 MMsINC code: MMs01634103
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NC(C)c1ccccc1)\C(=C\c1ccc(N(Cc2ccccc2)CC)cc1)\C#N
InChI:   InChI=1/C27H27N3O/c1-3-30(20-23-10-6-4-7-11-23)26-16-14-22(15-17-26)18-25(19-28)27(31)29-21(2)24-12-8-5-9-13-24/h4-18,21H,3,20H2,1-2H3,(H,29,31)/b25-18+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -6.54142  SlogP: 5.85938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033069  Sterimol/B1: 2.31863  Sterimol/B2: 3.47235  Sterimol/B3: 3.98122
  Sterimol/B4: 8.8174  Sterimol/L: 21.4218 
 
 Surface and Volume Properties
  Accessible surface: 730.341  Positive charged surface: 419.291  Negative charged surface: 311.05  Volume: 428.75
  Hydrophobic surface: 589.435  Hydrophilic surface: 140.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.