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IBS-ZINC05092871

 MMsINC code: MMs01922036
Type: Neutral
Formula: C21H19N3O2
SMILES:   o1cccc1\C=C(/C=C(/C(=O)NCCc1c2c([nH]c1)cccc2)\C#N)\C
InChI:   InChI=1/C21H19N3O2/c1-15(12-18-5-4-10-26-18)11-17(13-22)21(25)23-9-8-16-14-24-20-7-3-2-6-19(16)20/h2-7,10-12,14,24H,8-9H2,1H3,(H,23,25)/b15-12+,17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.13085  SlogP: 3.97305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370829  Sterimol/B1: 2.40396  Sterimol/B2: 2.61246  Sterimol/B3: 5.13247
  Sterimol/B4: 6.61998  Sterimol/L: 20.3393 
 
 Surface and Volume Properties
  Accessible surface: 643.685  Positive charged surface: 361.757  Negative charged surface: 277.312  Volume: 346.125
  Hydrophobic surface: 497.974  Hydrophilic surface: 145.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.