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CHEMDIV-ZINC04149123

 MMsINC code: MMs00929592
Type: Neutral
Formula: C11H18N2O2
SMILES:   O=C1N(C(C)C)C(CC1)C(=O)NCC=C
InChI:   InChI=1/C11H18N2O2/c1-4-7-12-11(15)9-5-6-10(14)13(9)8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.277 g/mol  logS: -1.21287  SlogP: 0.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107342  Sterimol/B1: 2.10448  Sterimol/B2: 2.51527  Sterimol/B3: 4.74484
  Sterimol/B4: 6.33155  Sterimol/L: 13.4717 
 
 Surface and Volume Properties
  Accessible surface: 445.703  Positive charged surface: 303.805  Negative charged surface: 141.898  Volume: 217.875
  Hydrophobic surface: 292.081  Hydrophilic surface: 153.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.