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CHEMBRIDGE-ZINC04842219

 MMsINC code: MMs00799504
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1cc(NC(=O)Cc2ccccc2)ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H19N3O2/c1-16-7-5-10-18(13-16)22-25-26-23(28-22)19-11-6-12-20(15-19)24-21(27)14-17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=103.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -8.54295  SlogP: 4.89319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270063  Sterimol/B1: 3.11921  Sterimol/B2: 3.19872  Sterimol/B3: 4.24046
  Sterimol/B4: 9.72409  Sterimol/L: 18.2478 
 
 Surface and Volume Properties
  Accessible surface: 678.711  Positive charged surface: 382.825  Negative charged surface: 295.887  Volume: 362.25
  Hydrophobic surface: 577.121  Hydrophilic surface: 101.59
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.