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CHEMBRIDGE-ZINC01816169

 MMsINC code: MMs00698679
Type: Neutral
Formula: C12H25N3O2
SMILES:   O=C(NCCCCCCCCN(C)C)\C=N\O
InChI:   InChI=1/C12H25N3O2/c1-15(2)10-8-6-4-3-5-7-9-13-12(16)11-14-17/h11,17H,3-10H2,1-2H3,(H,13,16)/b14-11+

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Potential Energy
Epot(MMFF94)=40.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -1.34629  SlogP: 1.4648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017472  Sterimol/B1: 2.12141  Sterimol/B2: 2.50771  Sterimol/B3: 3.42833
  Sterimol/B4: 4.31842  Sterimol/L: 21.6084 
 
 Surface and Volume Properties
  Accessible surface: 559.452  Positive charged surface: 464.372  Negative charged surface: 95.0797  Volume: 261.375
  Hydrophobic surface: 397.111  Hydrophilic surface: 162.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00698680
CHEMBRIDGE-ZINC01816169