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ENAMINE-ZINC05437774

MMsINC code: MMs01612464

Type: Neutral
Formula: C25H24N2O3
SMILES:   O(CC(=O)Nc1cc2CCCc2cc1)c1ccccc1C(=O)NCc1ccccc1
InChI:   InChI=1/C25H24N2O3/c28-24(27-21-14-13-19-9-6-10-20(19)15-21)17-30-23-12-5-4-11-22(23)25(29)26-16-18-7-2-1-3-8-18/h1-5,7-8,11-15H,6,9-10,16-17H2,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.70674  SlogP: 4.38914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255968  Sterimol/B1: 2.22144  Sterimol/B2: 3.60604  Sterimol/B3: 3.7507
  Sterimol/B4: 9.55962  Sterimol/L: 21.8724 
 
 Surface and Volume Properties
  Accessible surface: 726.956  Positive charged surface: 457.79  Negative charged surface: 269.166  Volume: 394.25
  Hydrophobic surface: 643.073  Hydrophilic surface: 83.883
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.