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ENAMINE-ZINC05012059

 MMsINC code: MMs01574044
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCc1ccncc1
InChI:   InChI=1/C24H23N3O3/c1-17-3-7-20(8-4-17)23(28)27-22(15-18-5-9-21(30-2)10-6-18)24(29)26-16-19-11-13-25-14-12-19/h3-15H,16H2,1-2H3,(H,26,29)(H,27,28)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.07691  SlogP: 3.75232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759483  Sterimol/B1: 2.04033  Sterimol/B2: 3.27105  Sterimol/B3: 4.21279
  Sterimol/B4: 11.4017  Sterimol/L: 17.4204 
 
 Surface and Volume Properties
  Accessible surface: 701.661  Positive charged surface: 461.02  Negative charged surface: 240.641  Volume: 392.625
  Hydrophobic surface: 609.116  Hydrophilic surface: 92.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.