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PUBCHEM-ZINC04098402

 MMsINC code: MMs03091009
Type: Ionized
Formula: C16H32N2+2
SMILES:   [NH2+]1CCCCC1CC1CC(CC2[NH2+]CCCC12)C
InChI:   InChI=1/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/p+2/t12-,13+,14+,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -2.31942  SlogP: 0.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974835  Sterimol/B1: 2.04726  Sterimol/B2: 3.35909  Sterimol/B3: 3.39473
  Sterimol/B4: 8.45344  Sterimol/L: 14.2952 
 
 Surface and Volume Properties
  Accessible surface: 506.581  Positive charged surface: 448.212  Negative charged surface: 58.3693  Volume: 290.5
  Hydrophobic surface: 427.707  Hydrophilic surface: 78.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 5
 
 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:


MMs03091008
PUBCHEM-ZINC04098402