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OAKWOOD-ZINC04290692

 MMsINC code: MMs02551304
Type: Tautomer
Formula: C12H28N2+2
SMILES:   [NH2+](CC[NH2+]C(CC)C)C1CCCCC1
InChI:   InChI=1/C12H26N2/c1-3-11(2)13-9-10-14-12-7-5-4-6-8-12/h11-14H,3-10H2,1-2H3/p+2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.40297  SlogP: 0.2444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422712  Sterimol/B1: 2.10511  Sterimol/B2: 2.61534  Sterimol/B3: 3.09382
  Sterimol/B4: 5.99265  Sterimol/L: 15.2014 
 
 Surface and Volume Properties
  Accessible surface: 491.473  Positive charged surface: 415.669  Negative charged surface: 75.8037  Volume: 244.125
  Hydrophobic surface: 407.361  Hydrophilic surface: 84.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02551303
OAKWOOD-ZINC04290692