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CHEMDIV-ZINC04910807

 MMsINC code: MMs00964506
Type: Neutral
Formula: C25H21N3O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1C
InChI:   InChI=1/C25H21N3O3/c1-16-6-2-4-8-20(16)27-24-13-19(18-7-3-5-9-21(18)28-24)25(29)26-14-17-10-11-22-23(12-17)31-15-30-22/h2-13H,14-15H2,1H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -5.9346  SlogP: 5.21192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414254  Sterimol/B1: 2.16636  Sterimol/B2: 2.53394  Sterimol/B3: 5.03383
  Sterimol/B4: 11.4585  Sterimol/L: 18.4968 
 
 Surface and Volume Properties
  Accessible surface: 692.571  Positive charged surface: 421.903  Negative charged surface: 265.8  Volume: 391.75
  Hydrophobic surface: 572.781  Hydrophilic surface: 119.79
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.