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CHEMBLOCK-ZINC00036301

 MMsINC code: MMs00487418
Type: Neutral
Formula: C13H16N2O
SMILES:   Oc1n[nH]c(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C13H16N2O/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(16)15-14-12/h3-6,8-9H,7H2,1-2H3,(H2,14,15,16)

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Potential Energy
Epot(MMFF94)=40.5542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -4.18499  SlogP: 2.98077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467148  Sterimol/B1: 2.15623  Sterimol/B2: 2.41585  Sterimol/B3: 3.94286
  Sterimol/B4: 5.32828  Sterimol/L: 14.9267 
 
 Surface and Volume Properties
  Accessible surface: 446.885  Positive charged surface: 270.819  Negative charged surface: 176.066  Volume: 225
  Hydrophobic surface: 275.652  Hydrophilic surface: 171.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00487419
CHEMBLOCK-ZINC00036301