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NCID-ZINC05600257

 MMsINC code: MMs02478901
Type: Neutral
Formula: C12H22N4O2
SMILES:   O=C(NCCNC(=O)C1NCCC1)C1NCCC1
InChI:   InChI=1/C12H22N4O2/c17-11(9-3-1-5-13-9)15-7-8-16-12(18)10-4-2-6-14-10/h9-10,13-14H,1-8H2,(H,15,17)(H,16,18)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -0.57432  SlogP: -1.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403552  Sterimol/B1: 2.41141  Sterimol/B2: 2.83614  Sterimol/B3: 3.7781
  Sterimol/B4: 4.45011  Sterimol/L: 17.7184 
 
 Surface and Volume Properties
  Accessible surface: 530.068  Positive charged surface: 424.084  Negative charged surface: 105.985  Volume: 253.875
  Hydrophobic surface: 391.487  Hydrophilic surface: 138.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02478902
NCID-ZINC05600257