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IBS-ZINC05340487

 MMsINC code: MMs01939903
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(CCO)C3=O)c2ccc(cc2)CC)c(O)cc1C
InChI:   InChI=1/C22H22ClN3O3/c1-3-13-4-6-14(7-5-13)21-18-19(15-11-16(23)12(2)10-17(15)28)24-25-20(18)22(29)26(21)8-9-27/h4-7,10-11,21,27-28H,3,8-9H2,1-2H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=113.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.61887  SlogP: 3.93949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174984  Sterimol/B1: 2.53491  Sterimol/B2: 2.58185  Sterimol/B3: 5.94068
  Sterimol/B4: 10.3029  Sterimol/L: 14.6962 
 
 Surface and Volume Properties
  Accessible surface: 626.437  Positive charged surface: 399.502  Negative charged surface: 226.936  Volume: 376.875
  Hydrophobic surface: 423.538  Hydrophilic surface: 202.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.