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AURORAFEINCHEMIE-ZINC05156491

 MMsINC code: MMs00472467
Type: Neutral
Formula: C12H23N3O3
SMILES:   O(C(=O)C(NC(=O)N1CCN(CC1)C)C(C)C)C
InChI:   InChI=1/C12H23N3O3/c1-9(2)10(11(16)18-4)13-12(17)15-7-5-14(3)6-8-15/h9-10H,5-8H2,1-4H3,(H,13,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=46.9042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.334 g/mol  logS: -0.68399  SlogP: 0.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107632  Sterimol/B1: 2.27011  Sterimol/B2: 3.52052  Sterimol/B3: 4.607
  Sterimol/B4: 5.78556  Sterimol/L: 15.427 
 
 Surface and Volume Properties
  Accessible surface: 502.553  Positive charged surface: 419.629  Negative charged surface: 82.9241  Volume: 259.5
  Hydrophobic surface: 401.968  Hydrophilic surface: 100.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00472468
AURORAFEINCHEMIE-ZINC05156491