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COMGENEX-ZINC00963078

 MMsINC code: MMs01128419
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1cc(-n2nc(-c3ccccc3)c(C(=O)CN(C(=O)C)CCC)c2O)ccc1
InChI:   InChI=1/C22H22ClN3O3/c1-3-12-25(15(2)27)14-19(28)20-21(16-8-5-4-6-9-16)24-26(22(20)29)18-11-7-10-17(23)13-18/h4-11,13,29H,3,12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=118.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.5254  SlogP: 4.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167311  Sterimol/B1: 2.32445  Sterimol/B2: 4.22729  Sterimol/B3: 7.35314
  Sterimol/B4: 10.2891  Sterimol/L: 16.0646 
 
 Surface and Volume Properties
  Accessible surface: 693.79  Positive charged surface: 368.622  Negative charged surface: 325.168  Volume: 386.375
  Hydrophobic surface: 581.925  Hydrophilic surface: 111.865
 
 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.