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CHEMBRIDGE-ZINC01175444

 MMsINC code: MMs00680291
Type: Neutral
Formula: C24H21N3O2
SMILES:   O(C)c1ccc(NC(=O)c2cn(nc2-c2ccc(cc2)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H21N3O2/c1-17-8-10-18(11-9-17)23-22(16-27(26-23)20-6-4-3-5-7-20)24(28)25-19-12-14-21(29-2)15-13-19/h3-16H,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.42826  SlogP: 5.10862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278353  Sterimol/B1: 2.05345  Sterimol/B2: 2.76866  Sterimol/B3: 3.45568
  Sterimol/B4: 12.195  Sterimol/L: 19.0121 
 
 Surface and Volume Properties
  Accessible surface: 687.807  Positive charged surface: 401.051  Negative charged surface: 286.756  Volume: 380.25
  Hydrophobic surface: 624.383  Hydrophilic surface: 63.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.