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PUBCHEM-ZINC02768755

 MMsINC code: MMs02920891
Type: Neutral
Formula: C21H17ClN4O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1\C=C(/C(=O)NCc1ccc(cc1)C)\C#N
InChI:   InChI=1/C21H17ClN4O/c1-14-2-4-15(5-3-14)12-24-21(27)17(11-23)10-18-13-25-26-20(18)16-6-8-19(22)9-7-16/h2-10,13H,12H2,1H3,(H,24,27)(H,25,26)/b17-10+

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Potential Energy
Epot(MMFF94)=80.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.847 g/mol  logS: -6.23112  SlogP: 4.5283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344959  Sterimol/B1: 3.07124  Sterimol/B2: 4.2665  Sterimol/B3: 5.13006
  Sterimol/B4: 6.00931  Sterimol/L: 19.7277 
 
 Surface and Volume Properties
  Accessible surface: 662.65  Positive charged surface: 336.832  Negative charged surface: 325.818  Volume: 355.25
  Hydrophobic surface: 497.758  Hydrophilic surface: 164.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.