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PUBCHEM-ZINC06257192

 MMsINC code: MMs03642807
Type: Ionized
Formula: C17H20Cl2N3+
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCNCC1)c1ccncc1C
InChI:   InChI=1/C17H19Cl2N3/c1-12-11-21-5-4-14(12)17(22-8-6-20-7-9-22)13-2-3-15(18)16(19)10-13/h2-5,10-11,17,20H,6-9H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.274 g/mol  logS: -3.28653  SlogP: 2.36982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367219  Sterimol/B1: 1.969  Sterimol/B2: 3.57099  Sterimol/B3: 6.80601
  Sterimol/B4: 8.33009  Sterimol/L: 12.973 
 
 Surface and Volume Properties
  Accessible surface: 550.409  Positive charged surface: 339.772  Negative charged surface: 210.637  Volume: 319.875
  Hydrophobic surface: 492.645  Hydrophilic surface: 57.764
 
 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:


MMs03642806
PUBCHEM-ZINC06257192