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VITASM-ZINC00001913

 MMsINC code: MMs03950859
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(N1CCN(CC1)C)C1CCCCC1
InChI:   InChI=1/C12H22N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h11H,2-10H2,1H3

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Potential Energy
Epot(MMFF94)=43.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -1.55837  SlogP: 1.3407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112285  Sterimol/B1: 2.83979  Sterimol/B2: 2.91101  Sterimol/B3: 4.0121
  Sterimol/B4: 4.91302  Sterimol/L: 13.6424 
 
 Surface and Volume Properties
  Accessible surface: 436.3  Positive charged surface: 376.759  Negative charged surface: 59.5408  Volume: 228.375
  Hydrophobic surface: 407.533  Hydrophilic surface: 28.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03950860
VITASM-ZINC00001913