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ENAMINE-ZINC03247695

 MMsINC code: MMs01328812
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)c1cn(nc1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-17-9-11-18(12-10-17)24-21(16-28(27-24)19-7-5-4-6-8-19)25(29)26-22-14-13-20(30-2)15-23(22)31-3/h4-16H,1-3H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.47864  SlogP: 5.11722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348274  Sterimol/B1: 2.00783  Sterimol/B2: 3.02615  Sterimol/B3: 3.95104
  Sterimol/B4: 13.214  Sterimol/L: 18.8492 
 
 Surface and Volume Properties
  Accessible surface: 727.287  Positive charged surface: 458.402  Negative charged surface: 268.884  Volume: 405.5
  Hydrophobic surface: 661.49  Hydrophilic surface: 65.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.