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OAKWOOD-ZINC04312782

 MMsINC code: MMs02553063
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(N1CCCCCC1)C1NCCCC1
InChI:   InChI=1/C12H22N2O/c15-12(11-7-3-4-8-13-11)14-9-5-1-2-6-10-14/h11,13H,1-10H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=44.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -1.13413  SlogP: 1.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149978  Sterimol/B1: 2.30196  Sterimol/B2: 3.40987  Sterimol/B3: 4.53311
  Sterimol/B4: 4.69939  Sterimol/L: 12.3231 
 
 Surface and Volume Properties
  Accessible surface: 423.651  Positive charged surface: 339.137  Negative charged surface: 84.5138  Volume: 225.125
  Hydrophobic surface: 380.566  Hydrophilic surface: 43.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02553064
OAKWOOD-ZINC04312782