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MAYBRIDGE-ZINC04323529

 MMsINC code: MMs02166022
Type: Neutral
Formula: C12H20N2O
SMILES:   O=C(NC1CC(CC(C1)C)(C)C)CC#N
InChI:   InChI=1/C12H20N2O/c1-9-6-10(8-12(2,3)7-9)14-11(15)4-5-13/h9-10H,4,6-8H2,1-3H3,(H,14,15)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -3.0392  SlogP: 2.23108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233236  Sterimol/B1: 2.55042  Sterimol/B2: 2.90125  Sterimol/B3: 4.36821
  Sterimol/B4: 6.62818  Sterimol/L: 12.9174 
 
 Surface and Volume Properties
  Accessible surface: 426.591  Positive charged surface: 294.136  Negative charged surface: 132.455  Volume: 221
  Hydrophobic surface: 267.268  Hydrophilic surface: 159.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.