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CHEMBRIDGE-ZINC04858403

 MMsINC code: MMs00804365
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(cc1)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C23H19N3O2/c1-2-16-8-14-20(15-9-16)24-21(27)17-10-12-19(13-11-17)23-26-25-22(28-23)18-6-4-3-5-7-18/h3-15H,2H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=104.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -8.9967  SlogP: 5.21827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078242  Sterimol/B1: 2.40769  Sterimol/B2: 3.71836  Sterimol/B3: 4.66483
  Sterimol/B4: 4.7397  Sterimol/L: 23.3818 
 
 Surface and Volume Properties
  Accessible surface: 678.932  Positive charged surface: 369.713  Negative charged surface: 309.22  Volume: 360.875
  Hydrophobic surface: 552.805  Hydrophilic surface: 126.127
 
 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.