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PUBCHEM-ZINC02046793

 MMsINC code: MMs02865125
Type: Ionized
Formula: C22H19ClN3O4-
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NC(Cc1ccccc1)C(=O)N1CC(C1)C(=O)[O-]
InChI:   InChI=1/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.864 g/mol  logS: -4.76568  SlogP: 1.37067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694313  Sterimol/B1: 2.45942  Sterimol/B2: 3.70015  Sterimol/B3: 3.87375
  Sterimol/B4: 10.6891  Sterimol/L: 18.8021 
 
 Surface and Volume Properties
  Accessible surface: 682.806  Positive charged surface: 261.629  Negative charged surface: 336.482  Volume: 383.75
  Hydrophobic surface: 506.074  Hydrophilic surface: 176.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02865124
PUBCHEM-ZINC02046793