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PUBCHEM-ZINC06854791

 MMsINC code: MMs03874435
Type: Ionized
Formula: C10H20N2O+2
SMILES:   O1CC[NH+](CC1)CCC[NH2+]CC#C
InChI:   InChI=1/C10H18N2O/c1-2-4-11-5-3-6-12-7-9-13-10-8-12/h1,11H,3-10H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.283 g/mol  logS: -0.61849  SlogP: -2.51179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528994  Sterimol/B1: 2.59774  Sterimol/B2: 2.83759  Sterimol/B3: 3.68989
  Sterimol/B4: 4.65092  Sterimol/L: 15.2125 
 
 Surface and Volume Properties
  Accessible surface: 450.854  Positive charged surface: 356.524  Negative charged surface: 94.3293  Volume: 209.25
  Hydrophobic surface: 354.516  Hydrophilic surface: 96.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03874434
PUBCHEM-ZINC06854791