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PUBCHEM-ZINC05308411

 MMsINC code: MMs03236296
Type: Neutral
Formula: C13H24N2O
SMILES:   O=C(NC1C2CCN(C1)CC2)CCCCC
InChI:   InChI=1/C13H24N2O/c1-2-3-4-5-13(16)14-12-10-15-8-6-11(12)7-9-15/h11-12H,2-10H2,1H3,(H,14,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=32.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.348 g/mol  logS: -2.19334  SlogP: 1.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05667  Sterimol/B1: 3.22203  Sterimol/B2: 3.33771  Sterimol/B3: 3.68893
  Sterimol/B4: 3.71487  Sterimol/L: 16.2682 
 
 Surface and Volume Properties
  Accessible surface: 485.688  Positive charged surface: 404.328  Negative charged surface: 81.3604  Volume: 244.875
  Hydrophobic surface: 423.657  Hydrophilic surface: 62.031
 
 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


MMs03236297
PUBCHEM-ZINC05308411