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COMGENEX-ZINC06690460

 MMsINC code: MMs01185857
Type: Ionized
Formula: C21H19ClN3O3-
SMILES:   Clc1cc(ccc1)CC(=O)NCc1nc2cc(ccc2n1CC1CC1)C(=O)[O-]
InChI:   InChI=1/C21H20ClN3O3/c22-16-3-1-2-14(8-16)9-20(26)23-11-19-24-17-10-15(21(27)28)6-7-18(17)25(19)12-13-4-5-13/h1-3,6-8,10,13H,4-5,9,11-12H2,(H,23,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.854 g/mol  logS: -5.09876  SlogP: 2.85487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506735  Sterimol/B1: 2.3265  Sterimol/B2: 4.98265  Sterimol/B3: 5.54979
  Sterimol/B4: 8.01617  Sterimol/L: 17.9086 
 
 Surface and Volume Properties
  Accessible surface: 669.995  Positive charged surface: 341.431  Negative charged surface: 328.564  Volume: 366.25
  Hydrophobic surface: 482.302  Hydrophilic surface: 187.693
 
 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:


MMs01185856
COMGENEX-ZINC06690460