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PUBCHEM-ZINC06358047

 MMsINC code: MMs03684403
Type: Neutral
Formula: C13H27N3
SMILES:   N12C(N(CCC1)CC(N)CC(C)C)CCC2
InChI:   InChI=1/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=22.0922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.38 g/mol  logS: -1.42082  SlogP: 1.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720903  Sterimol/B1: 2.88564  Sterimol/B2: 3.15336  Sterimol/B3: 3.80098
  Sterimol/B4: 5.91677  Sterimol/L: 14.1778 
 
 Surface and Volume Properties
  Accessible surface: 479.667  Positive charged surface: 399.465  Negative charged surface: 80.2021  Volume: 257.25
  Hydrophobic surface: 394.092  Hydrophilic surface: 85.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03684404
PUBCHEM-ZINC06358047