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CHEMBRIDGE-ZINC05005590

 MMsINC code: MMs00825091
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)=47.9977 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: 0.0181986  Sterimol/B1: 2.09844  Sterimol/B2: 2.49121  Sterimol/B3: 3.42348
  Sterimol/B4: 4.57657  Sterimol/L: 20.6547 
 
 Surface and Volume Properties
  Accessible surface: 553.735  Positive charged surface: 470.528  Negative charged surface: 83.2067  Volume: 262.75
  Hydrophobic surface: 398.716  Hydrophilic surface: 155.019
 
 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


MMs00825092
CHEMBRIDGE-ZINC05005590