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PUBCHEM-ZINC00207554

 MMsINC code: MMs02639550
Type: Ionized
Formula: C14H24N2+2
SMILES:   [NH+]1(CCC[NH+](CC1)C)Cc1cc(ccc1)C
InChI:   InChI=1/C14H22N2/c1-13-5-3-6-14(11-13)12-16-8-4-7-15(2)9-10-16/h3,5-6,11H,4,7-10,12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -1.92997  SlogP: -0.43528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150449  Sterimol/B1: 2.45936  Sterimol/B2: 3.70723  Sterimol/B3: 5.07539
  Sterimol/B4: 5.78044  Sterimol/L: 13.6104 
 
 Surface and Volume Properties
  Accessible surface: 476.386  Positive charged surface: 391.012  Negative charged surface: 85.3735  Volume: 254.75
  Hydrophobic surface: 417.185  Hydrophilic surface: 59.201
 
 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:


MMs02639549
PUBCHEM-ZINC00207554