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PUBCHEM-ZINC06293147

 MMsINC code: MMs03660621
Type: Ionized
Formula: C10H20N2+2
SMILES:   [NH2+]1CCCCC1C1[NH2+]CCC=C1
InChI:   InChI=1/C10H18N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,5,9-12H,2-4,6-8H2/p+2/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=51.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.36637  SlogP: -1.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875424  Sterimol/B1: 2.4232  Sterimol/B2: 2.5808  Sterimol/B3: 3.46508
  Sterimol/B4: 5.11173  Sterimol/L: 12.2435 
 
 Surface and Volume Properties
  Accessible surface: 389.707  Positive charged surface: 336.73  Negative charged surface: 52.9775  Volume: 193.375
  Hydrophobic surface: 297.546  Hydrophilic surface: 92.161
 
 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:


MMs03660620
PUBCHEM-ZINC06293147