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PUBCHEM-ZINC00280459

 MMsINC code: MMs02649986
Type: Ionized
Formula: C14H30N2+2
SMILES:   [NH2+](C1CCCCCC1)C1CC[NH+](CC1)CC
InChI:   InChI=1/C14H28N2/c1-2-16-11-9-14(10-12-16)15-13-7-5-3-4-6-8-13/h13-15H,2-12H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -2.07254  SlogP: 0.3398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978201  Sterimol/B1: 3.79405  Sterimol/B2: 3.83699  Sterimol/B3: 3.87276
  Sterimol/B4: 4.11151  Sterimol/L: 15.8589 
 
 Surface and Volume Properties
  Accessible surface: 494.49  Positive charged surface: 428.985  Negative charged surface: 65.5056  Volume: 266.625
  Hydrophobic surface: 430.929  Hydrophilic surface: 63.561
 
 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:


MMs02649985
PUBCHEM-ZINC00280459