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PUBCHEM-ZINC06158120

 MMsINC code: MMs03569125
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-/m0/s1

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Potential Energy
Epot(MMFF94)=67.8656 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: 0.164982  Sterimol/B1: 2.99223  Sterimol/B2: 3.36361  Sterimol/B3: 4.38309
  Sterimol/B4: 4.67459  Sterimol/L: 12.1866 
 
 Surface and Volume Properties
  Accessible surface: 437.174  Positive charged surface: 337.291  Negative charged surface: 99.8834  Volume: 238.625
  Hydrophobic surface: 376.34  Hydrophilic surface: 60.834
 
 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


MMs03569126
PUBCHEM-ZINC06158120