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PUBCHEM-ZINC05640450

 MMsINC code: MMs03332198
Type: Ionized
Formula: C19H23ClN3O+
SMILES:   ClCC[NH2+]CCCNc1c2cc(OC)ccc2nc2c1cccc2
InChI:   InChI=1/C19H22ClN3O/c1-24-14-7-8-18-16(13-14)19(22-11-4-10-21-12-9-20)15-5-2-3-6-17(15)23-18/h2-3,5-8,13,21H,4,9-12H2,1H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -4.37654  SlogP: 3.0008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.033139  Sterimol/B1: 2.22083  Sterimol/B2: 2.84988  Sterimol/B3: 3.09275
  Sterimol/B4: 12.1616  Sterimol/L: 17.6083 
 
 Surface and Volume Properties
  Accessible surface: 646.02  Positive charged surface: 429.486  Negative charged surface: 205.738  Volume: 344.5
  Hydrophobic surface: 483.985  Hydrophilic surface: 162.035
 
 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:


MMs03332197
PUBCHEM-ZINC05640450