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ENAMINE-ZINC07140994

 MMsINC code: MMs01722622
Type: Neutral
Formula: C11H23N3O2
SMILES:   O=C(NC(=O)N)C(NC(CC)CC)C(C)C
InChI:   InChI=1/C11H23N3O2/c1-5-8(6-2)13-9(7(3)4)10(15)14-11(12)16/h7-9,13H,5-6H2,1-4H3,(H3,12,14,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=29.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.324 g/mol  logS: -1.65328  SlogP: 0.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400188  Sterimol/B1: 2.11239  Sterimol/B2: 4.97992  Sterimol/B3: 5.53227
  Sterimol/B4: 6.17935  Sterimol/L: 11.5445 
 
 Surface and Volume Properties
  Accessible surface: 457.973  Positive charged surface: 329.3  Negative charged surface: 128.673  Volume: 239.375
  Hydrophobic surface: 251.01  Hydrophilic surface: 206.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01722623
ENAMINE-ZINC07140994