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PUBCHEM-ZINC06269992

 MMsINC code: MMs03650624
Type: Ionized
Formula: C20H21ClN3+
SMILES:   Clc1ccccc1C([NH+]1CCNCC1)c1cc2c(nc1)cccc2
InChI:   InChI=1/C20H20ClN3/c21-18-7-3-2-6-17(18)20(24-11-9-22-10-12-24)16-13-15-5-1-4-8-19(15)23-14-16/h1-8,13-14,20,22H,9-12H2/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.862 g/mol  logS: -4.23845  SlogP: 2.5612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172006  Sterimol/B1: 3.95573  Sterimol/B2: 4.81303  Sterimol/B3: 5.52341
  Sterimol/B4: 7.06366  Sterimol/L: 14.6114 
 
 Surface and Volume Properties
  Accessible surface: 576.763  Positive charged surface: 363.508  Negative charged surface: 208.647  Volume: 335.25
  Hydrophobic surface: 512.215  Hydrophilic surface: 64.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03650623
PUBCHEM-ZINC06269992