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ENAMINE-ZINC06648889

 MMsINC code: MMs01690304
Type: Ionized
Formula: C23H24ClN4O2+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)c(Oc2ccccc2)cc1
InChI:   InChI=1/C23H23ClN4O2/c24-18-9-10-21(30-19-6-2-1-3-7-19)20(16-18)26-23(29)17-27-12-14-28(15-13-27)22-8-4-5-11-25-22/h1-11,16H,12-15,17H2,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.924 g/mol  logS: -4.90118  SlogP: 2.8709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079396  Sterimol/B1: 2.35308  Sterimol/B2: 3.73269  Sterimol/B3: 4.86064
  Sterimol/B4: 10.3958  Sterimol/L: 18.9173 
 
 Surface and Volume Properties
  Accessible surface: 729.709  Positive charged surface: 461.837  Negative charged surface: 267.872  Volume: 405.625
  Hydrophobic surface: 651.823  Hydrophilic surface: 77.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01690303
ENAMINE-ZINC06648889