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AURORAFEINCHEMIE-ZINC05443146

 MMsINC code: MMs00475393
Type: Neutral
Formula: C12H22N4O2
SMILES:   O=C1N(CCN2CCNCC2)C(=O)NC1C(C)C
InChI:   InChI=1/C12H22N4O2/c1-9(2)10-11(17)16(12(18)14-10)8-7-15-5-3-13-4-6-15/h9-10,13H,3-8H2,1-2H3,(H,14,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -0.57891  SlogP: -0.532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654029  Sterimol/B1: 2.86457  Sterimol/B2: 3.47994  Sterimol/B3: 4.33807
  Sterimol/B4: 4.4183  Sterimol/L: 14.9582 
 
 Surface and Volume Properties
  Accessible surface: 481.717  Positive charged surface: 376.395  Negative charged surface: 105.322  Volume: 253.625
  Hydrophobic surface: 316.552  Hydrophilic surface: 165.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00475394
AURORAFEINCHEMIE-ZINC05443146