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COMGENEX-ZINC06690442

 MMsINC code: MMs01185826
Type: Ionized
Formula: C20H19ClN3O3-
SMILES:   Clc1cc(ccc1)CC(=O)NCCc1nc2cc(ccc2n1CC)C(=O)[O-]
InChI:   InChI=1/C20H20ClN3O3/c1-2-24-17-7-6-14(20(26)27)12-16(17)23-18(24)8-9-22-19(25)11-13-4-3-5-15(21)10-13/h3-7,10,12H,2,8-9,11H2,1H3,(H,22,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.843 g/mol  logS: -4.85873  SlogP: 2.24084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073471  Sterimol/B1: 2.4077  Sterimol/B2: 3.45704  Sterimol/B3: 4.70395
  Sterimol/B4: 8.49302  Sterimol/L: 18.9898 
 
 Surface and Volume Properties
  Accessible surface: 651.317  Positive charged surface: 347.926  Negative charged surface: 303.391  Volume: 355.25
  Hydrophobic surface: 485.332  Hydrophilic surface: 165.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01185825
COMGENEX-ZINC06690442