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PUBCHEM-ZINC06158119

 MMsINC code: MMs03569123
Type: Neutral
Formula: C13H24N2O
SMILES:   O=C1NCCCCC1NC1CCCCCC1
InChI:   InChI=1/C13H24N2O/c16-13-12(9-5-6-10-14-13)15-11-7-3-1-2-4-8-11/h11-12,15H,1-10H2,(H,14,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=70.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.348 g/mol  logS: -2.27056  SlogP: 1.9675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162758  Sterimol/B1: 3.15972  Sterimol/B2: 3.87063  Sterimol/B3: 4.09619
  Sterimol/B4: 4.68452  Sterimol/L: 12.1169 
 
 Surface and Volume Properties
  Accessible surface: 432.543  Positive charged surface: 331.136  Negative charged surface: 101.408  Volume: 237.25
  Hydrophobic surface: 359.108  Hydrophilic surface: 73.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03569124
PUBCHEM-ZINC06158119