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PUBCHEM-ZINC03724406

 MMsINC code: MMs03057451
Type: Ionized
Formula: C15H24ClN2+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)CCCC
InChI:   InChI=1/C15H23ClN2/c1-2-3-4-15(18-11-9-17-10-12-18)13-5-7-14(16)8-6-13/h5-8,15,17H,2-4,9-12H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.824 g/mol  logS: -3.44143  SlogP: 2.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141185  Sterimol/B1: 2.70913  Sterimol/B2: 3.53674  Sterimol/B3: 4.08327
  Sterimol/B4: 9.46926  Sterimol/L: 13.2527 
 
 Surface and Volume Properties
  Accessible surface: 527.438  Positive charged surface: 373.397  Negative charged surface: 154.042  Volume: 285.25
  Hydrophobic surface: 463.423  Hydrophilic surface: 64.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03057450
PUBCHEM-ZINC03724406