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IBS-ZINC02301306

 MMsINC code: MMs01827567
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1cc(cc(OCC)c1O)\C=C(/C(=O)N1CCN(CC1)c1ccccc1)\C#N
InChI:   InChI=1/C22H22ClN3O3/c1-2-29-20-14-16(13-19(23)21(20)27)12-17(15-24)22(28)26-10-8-25(9-11-26)18-6-4-3-5-7-18/h3-7,12-14,27H,2,8-11H2,1H3/b17-12-

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Potential Energy
Epot(MMFF94)=171.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -4.93832  SlogP: 3.70008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.369583  Sterimol/B1: 2.29453  Sterimol/B2: 3.42863  Sterimol/B3: 7.07595
  Sterimol/B4: 10.6493  Sterimol/L: 14.9486 
 
 Surface and Volume Properties
  Accessible surface: 648.162  Positive charged surface: 376.116  Negative charged surface: 272.046  Volume: 383.125
  Hydrophobic surface: 473.535  Hydrophilic surface: 174.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.