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PUBCHEM-ZINC03732654

 MMsINC code: MMs03061683
Type: Ionized
Formula: C17H28N2+2
SMILES:   [NH2+]1CCC(Cc2ccccc2)C1C[NH+]1CCCCC1
InChI:   InChI=1/C17H26N2/c1-3-7-15(8-4-1)13-16-9-10-18-17(16)14-19-11-5-2-6-12-19/h1,3-4,7-8,16-18H,2,5-6,9-14H2/p+2/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -2.21705  SlogP: 0.24977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108496  Sterimol/B1: 2.53281  Sterimol/B2: 3.51011  Sterimol/B3: 3.55919
  Sterimol/B4: 6.27553  Sterimol/L: 16.5205 
 
 Surface and Volume Properties
  Accessible surface: 542.322  Positive charged surface: 428.764  Negative charged surface: 113.558  Volume: 298.625
  Hydrophobic surface: 484.918  Hydrophilic surface: 57.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03061682
PUBCHEM-ZINC03732654