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NCID-ZINC01605922

 MMsINC code: MMs02258050
Type: Ionized
Formula: C12H31N3+2
SMILES:   [NH2+](C(CC)C)CCNCC[NH2+]C(CC)C
InChI:   InChI=1/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3/p+2/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=38.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.401 g/mol  logS: -0.55496  SlogP: -0.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566728  Sterimol/B1: 2.13222  Sterimol/B2: 3.46271  Sterimol/B3: 4.33311
  Sterimol/B4: 5.78591  Sterimol/L: 17.2054 
 
 Surface and Volume Properties
  Accessible surface: 553.938  Positive charged surface: 459.264  Negative charged surface: 94.6738  Volume: 267.875
  Hydrophobic surface: 417.787  Hydrophilic surface: 136.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02258048
NCID-ZINC01605922