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NCID-ZINC01654339

 MMsINC code: MMs02293113
Type: Neutral
Formula: C12H25N3O2
SMILES:   O=C(NC)C(NC(=O)N(CC)CC)CC(C)C
InChI:   InChI=1/C12H25N3O2/c1-6-15(7-2)12(17)14-10(8-9(3)4)11(16)13-5/h9-10H,6-8H2,1-5H3,(H,13,16)(H,14,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=9.75307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -1.88475  SlogP: 1.1985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24106  Sterimol/B1: 2.50384  Sterimol/B2: 4.77735  Sterimol/B3: 6.06191
  Sterimol/B4: 6.40649  Sterimol/L: 12.0858 
 
 Surface and Volume Properties
  Accessible surface: 515.804  Positive charged surface: 392.971  Negative charged surface: 122.833  Volume: 265.375
  Hydrophobic surface: 374.796  Hydrophilic surface: 141.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.