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PUBCHEM-ZINC02001550

 MMsINC code: MMs02843723
Type: Ionized
Formula: C12H30N2+2
SMILES:   [NH2+](C(CCC)C)CC[NH2+]C(CCC)C
InChI:   InChI=1/C12H28N2/c1-5-7-11(3)13-9-10-14-12(4)8-6-2/h11-14H,5-10H2,1-4H3/p+2/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=46.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.386 g/mol  logS: -1.81846  SlogP: 0.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101297  Sterimol/B1: 2.46514  Sterimol/B2: 2.88103  Sterimol/B3: 5.05562
  Sterimol/B4: 5.51473  Sterimol/L: 16.1425 
 
 Surface and Volume Properties
  Accessible surface: 523.02  Positive charged surface: 428.15  Negative charged surface: 94.8691  Volume: 256.75
  Hydrophobic surface: 405.231  Hydrophilic surface: 117.789
 
 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:


MMs02843722
PUBCHEM-ZINC02001550