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CHEMDIV-ZINC04760800

 MMsINC code: MMs00948325
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1ccccc1CNC(=O)c1c2c(cccc2)c(nc1)Nc1ccccc1OC
InChI:   InChI=1/C25H23N3O3/c1-30-22-13-7-3-9-17(22)15-27-25(29)20-16-26-24(19-11-5-4-10-18(19)20)28-21-12-6-8-14-23(21)31-2/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.95099  SlogP: 5.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900107  Sterimol/B1: 2.3808  Sterimol/B2: 4.88575  Sterimol/B3: 7.20225
  Sterimol/B4: 8.67378  Sterimol/L: 17.7115 
 
 Surface and Volume Properties
  Accessible surface: 715.522  Positive charged surface: 481.787  Negative charged surface: 223.155  Volume: 399.875
  Hydrophobic surface: 654.66  Hydrophilic surface: 60.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.