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ENAMINE-ZINC02637281

 MMsINC code: MMs01266499
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2C)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-17-13-14-18(2)21(15-17)26-22(29)16-28-23(30)25(27-24(28)31,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15H,16H2,1-2H3,(H,26,29)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.20111  SlogP: 4.04904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101624  Sterimol/B1: 3.69117  Sterimol/B2: 3.83376  Sterimol/B3: 5.4781
  Sterimol/B4: 7.57645  Sterimol/L: 17.5422 
 
 Surface and Volume Properties
  Accessible surface: 690.663  Positive charged surface: 389.647  Negative charged surface: 301.016  Volume: 398
  Hydrophobic surface: 592.112  Hydrophilic surface: 98.551
 
 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.