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PUBCHEM-ZINC03724307

 MMsINC code: MMs03057437
Type: Ionized
Formula: C18H22ClN2O+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1cc(OC)ccc1
InChI:   InChI=1/C18H21ClN2O/c1-22-17-7-3-5-15(13-17)18(21-10-8-20-9-11-21)14-4-2-6-16(19)12-14/h2-7,12-13,18,20H,8-11H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.84 g/mol  logS: -3.70029  SlogP: 2.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192931  Sterimol/B1: 2.9658  Sterimol/B2: 5.40474  Sterimol/B3: 5.53661
  Sterimol/B4: 7.06295  Sterimol/L: 13.9394 
 
 Surface and Volume Properties
  Accessible surface: 572.635  Positive charged surface: 386.335  Negative charged surface: 186.3  Volume: 318.5
  Hydrophobic surface: 523.099  Hydrophilic surface: 49.536
 
 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:


MMs03057436
PUBCHEM-ZINC03724307