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ENAMINE-ZINC03460407

 MMsINC code: MMs01456902
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-25(20-15-9-4-10-16-20)23(30)28(24(31)27-25)17-21(29)26-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,22H,17H2,1H3,(H,26,29)(H,27,31)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.83797  SlogP: 3.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184535  Sterimol/B1: 2.52656  Sterimol/B2: 3.51862  Sterimol/B3: 7.30786
  Sterimol/B4: 7.62096  Sterimol/L: 16.0969 
 
 Surface and Volume Properties
  Accessible surface: 698.63  Positive charged surface: 386.791  Negative charged surface: 311.838  Volume: 398.5
  Hydrophobic surface: 571.79  Hydrophilic surface: 126.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.