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MAYBRIDGE-ZINC00164578

 MMsINC code: MMs02144789
Type: Neutral
Formula: C14H16N2O
SMILES:   O=C(c1ccc(cc1)C(C)(C)C)c1[nH]ccn1
InChI:   InChI=1/C14H16N2O/c1-14(2,3)11-6-4-10(5-7-11)12(17)13-15-8-9-16-13/h4-9H,1-3H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -3.91331  SlogP: 2.9382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517887  Sterimol/B1: 2.40351  Sterimol/B2: 4.08363  Sterimol/B3: 4.48716
  Sterimol/B4: 4.83995  Sterimol/L: 14.3647 
 
 Surface and Volume Properties
  Accessible surface: 456.322  Positive charged surface: 294.078  Negative charged surface: 162.244  Volume: 234
  Hydrophobic surface: 309.37  Hydrophilic surface: 146.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.