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COMGENEX-ZINC06690444

 MMsINC code: MMs01185830
Type: Ionized
Formula: C22H23ClN3O3-
SMILES:   Clc1cc(ccc1)CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-]
InChI:   InChI=1/C22H24ClN3O3/c1-3-14(2)26-19-8-7-16(22(28)29)13-18(19)25-20(26)9-10-24-21(27)12-15-5-4-6-17(23)11-15/h4-8,11,13-14H,3,9-10,12H2,1-2H3,(H,24,27)(H,28,29)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.897 g/mol  logS: -5.38771  SlogP: 3.02104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913135  Sterimol/B1: 2.23711  Sterimol/B2: 2.87295  Sterimol/B3: 5.45952
  Sterimol/B4: 9.00854  Sterimol/L: 18.8228 
 
 Surface and Volume Properties
  Accessible surface: 692.852  Positive charged surface: 377.473  Negative charged surface: 315.379  Volume: 390
  Hydrophobic surface: 515.353  Hydrophilic surface: 177.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01185829
COMGENEX-ZINC06690444