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PUBCHEM-ZINC00279545

 MMsINC code: MMs02649687
Type: Ionized
Formula: C14H25ClN2+2
SMILES:   Clc1ccc(cc1)C[NH+](CC[NH+](CC)CC)C
InChI:   InChI=1/C14H23ClN2/c1-4-17(5-2)11-10-16(3)12-13-6-8-14(15)9-7-13/h6-9H,4-5,10-12H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.821 g/mol  logS: -2.49415  SlogP: 0.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741107  Sterimol/B1: 2.23383  Sterimol/B2: 3.6138  Sterimol/B3: 3.67439
  Sterimol/B4: 6.40351  Sterimol/L: 16.3894 
 
 Surface and Volume Properties
  Accessible surface: 536.851  Positive charged surface: 368.523  Negative charged surface: 168.327  Volume: 283.75
  Hydrophobic surface: 447.935  Hydrophilic surface: 88.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs02649686
PUBCHEM-ZINC00279545