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PUBCHEM-ZINC06270003

 MMsINC code: MMs03650636
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7794 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: 0.172024  Sterimol/B1: 3.95667  Sterimol/B2: 4.8134  Sterimol/B3: 5.52756
  Sterimol/B4: 7.05721  Sterimol/L: 14.6076 
 
 Surface and Volume Properties
  Accessible surface: 578.268  Positive charged surface: 363.388  Negative charged surface: 209.883  Volume: 335.5
  Hydrophobic surface: 515.488  Hydrophilic surface: 62.78
 
 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:


MMs03650635
PUBCHEM-ZINC06270003