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PUBCHEM-ZINC03732873

 MMsINC code: MMs03061761
Type: Ionized
Formula: C17H18Cl2N+
SMILES:   Clc1ccc(Cl)cc1C1[NH2+]CCC1Cc1ccccc1
InChI:   InChI=1/C17H17Cl2N/c18-14-6-7-16(19)15(11-14)17-13(8-9-20-17)10-12-4-2-1-3-5-12/h1-7,11,13,17,20H,8-10H2/p+1/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.244 g/mol  logS: -4.82588  SlogP: 3.95597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213411  Sterimol/B1: 3.48719  Sterimol/B2: 4.71207  Sterimol/B3: 5.3137
  Sterimol/B4: 5.97603  Sterimol/L: 13.7137 
 
 Surface and Volume Properties
  Accessible surface: 527.408  Positive charged surface: 278.604  Negative charged surface: 248.804  Volume: 295.875
  Hydrophobic surface: 481.612  Hydrophilic surface: 45.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03061760
PUBCHEM-ZINC03732873