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ENAMINE-ZINC02657967

 MMsINC code: MMs01280269
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-18-12-14-19(15-13-18)16-26-22(29)17-28-23(30)25(27-24(28)31,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,16-17H2,1H3,(H,26,29)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.98468  SlogP: 3.68472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795799  Sterimol/B1: 3.84786  Sterimol/B2: 4.24499  Sterimol/B3: 5.18777
  Sterimol/B4: 7.10638  Sterimol/L: 19.6568 
 
 Surface and Volume Properties
  Accessible surface: 710.897  Positive charged surface: 406.15  Negative charged surface: 304.747  Volume: 401.5
  Hydrophobic surface: 589.778  Hydrophilic surface: 121.119
 
 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.