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CHEMDIV-ZINC02764158

 MMsINC code: MMs00887716
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1ccccc1Cn1nc(C)c(NC(=O)CCc2ccc(OC)cc2)c1C
InChI:   InChI=1/C22H24ClN3O2/c1-15-22(16(2)26(25-15)14-18-6-4-5-7-20(18)23)24-21(27)13-10-17-8-11-19(28-3)12-9-17/h4-9,11-12H,10,13-14H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=100.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -4.80766  SlogP: 5.04791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631543  Sterimol/B1: 2.46442  Sterimol/B2: 3.49875  Sterimol/B3: 5.6698
  Sterimol/B4: 8.16645  Sterimol/L: 20.378 
 
 Surface and Volume Properties
  Accessible surface: 690.701  Positive charged surface: 428.389  Negative charged surface: 262.312  Volume: 386.375
  Hydrophobic surface: 626.503  Hydrophilic surface: 64.198
 
 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.