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COMGENEX-ZINC06690658

 MMsINC code: MMs01186138
Type: Ionized
Formula: C20H19ClN3O3-
SMILES:   Clc1cc(ccc1)CC(=O)NC(C)c1nc2cc(ccc2n1CC)C(=O)[O-]
InChI:   InChI=1/C20H20ClN3O3/c1-3-24-17-8-7-14(20(26)27)11-16(17)23-19(24)12(2)22-18(25)10-13-5-4-6-15(21)9-13/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,26,27)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.843 g/mol  logS: -5.12447  SlogP: 2.85487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644123  Sterimol/B1: 2.55099  Sterimol/B2: 2.72386  Sterimol/B3: 4.97966
  Sterimol/B4: 9.67162  Sterimol/L: 18.6327 
 
 Surface and Volume Properties
  Accessible surface: 642.685  Positive charged surface: 325.229  Negative charged surface: 317.457  Volume: 354
  Hydrophobic surface: 465.375  Hydrophilic surface: 177.31
 
 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:


MMs01186137
COMGENEX-ZINC06690658