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OAKWOOD-ZINC04269124

 MMsINC code: MMs02550698
Type: Neutral
Formula: C12H21N3O2
SMILES:   O=C(N1CCN(CC1)C)C1CCN(CC1)C=O
InChI:   InChI=1/C12H21N3O2/c1-13-6-8-15(9-7-13)12(17)11-2-4-14(10-16)5-3-11/h10-11H,2-9H2,1H3

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Potential Energy
Epot(MMFF94)=43.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: 0.02443  SlogP: -0.3712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100648  Sterimol/B1: 2.9142  Sterimol/B2: 2.95147  Sterimol/B3: 4.21221
  Sterimol/B4: 4.84876  Sterimol/L: 14.739 
 
 Surface and Volume Properties
  Accessible surface: 461.084  Positive charged surface: 395.048  Negative charged surface: 66.0356  Volume: 240.5
  Hydrophobic surface: 372.041  Hydrophilic surface: 89.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02550699
OAKWOOD-ZINC04269124