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NCID-ZINC01641604

 MMsINC code: MMs02283607
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(NCCCCN1CCCCC1)C(C)C
InChI:   InChI=1/C13H26N2O/c1-12(2)13(16)14-8-4-7-11-15-9-5-3-6-10-15/h12H,3-11H2,1-2H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=7.99489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -1.22959  SlogP: 2.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293138  Sterimol/B1: 2.93357  Sterimol/B2: 3.08699  Sterimol/B3: 3.09148
  Sterimol/B4: 4.75047  Sterimol/L: 17.3357 
 
 Surface and Volume Properties
  Accessible surface: 516.484  Positive charged surface: 419.099  Negative charged surface: 97.3841  Volume: 256.25
  Hydrophobic surface: 436.025  Hydrophilic surface: 80.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02283608
NCID-ZINC01641604