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ENAMINE-ZINC03407880

 MMsINC code: MMs01423902
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(C(C(=O)Nc2cc(ccc2)C)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-17-10-9-15-21(16-17)26-22(29)18(2)28-23(30)25(27-24(28)31,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18H,1-2H3,(H,26,29)(H,27,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.36785  SlogP: 4.12912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725276  Sterimol/B1: 3.49512  Sterimol/B2: 4.02321  Sterimol/B3: 4.3376
  Sterimol/B4: 7.27902  Sterimol/L: 18.6903 
 
 Surface and Volume Properties
  Accessible surface: 691.539  Positive charged surface: 381.151  Negative charged surface: 310.389  Volume: 398.75
  Hydrophobic surface: 586.895  Hydrophilic surface: 104.644
 
 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.