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ENAMINE-ZINC03450696

MMsINC code: MMs01450278

Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(C(C(=O)N(C)c2ccccc2)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-18(22(29)27(2)21-16-10-5-11-17-21)28-23(30)25(26-24(28)31,19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-18H,1-2H3,(H,26,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.78794  SlogP: 3.845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10769  Sterimol/B1: 2.12785  Sterimol/B2: 3.86526  Sterimol/B3: 3.93392
  Sterimol/B4: 9.46815  Sterimol/L: 17.2399 
 
 Surface and Volume Properties
  Accessible surface: 674.107  Positive charged surface: 374.522  Negative charged surface: 299.585  Volume: 398.875
  Hydrophobic surface: 584.235  Hydrophilic surface: 89.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.