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IBS-ZINC05462416

 MMsINC code: MMs01950907
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(CCCO)C3=O)c2ccc(cc2)C)c(O)cc1C
InChI:   InChI=1/C22H22ClN3O3/c1-12-4-6-14(7-5-12)21-18-19(15-11-16(23)13(2)10-17(15)28)24-25-20(18)22(29)26(21)8-3-9-27/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)=106.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.30542  SlogP: 4.07564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123193  Sterimol/B1: 2.09059  Sterimol/B2: 2.57292  Sterimol/B3: 5.78621
  Sterimol/B4: 10.0919  Sterimol/L: 16.341 
 
 Surface and Volume Properties
  Accessible surface: 637.598  Positive charged surface: 398.482  Negative charged surface: 239.117  Volume: 377.375
  Hydrophobic surface: 440.199  Hydrophilic surface: 197.399
 
 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.