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ENAMINE-ZINC03249316

 MMsINC code: MMs01329706
Type: Neutral
Formula: C8H12N2
SMILES:   n1ccccc1NC(C)C
InChI:   InChI=1/C8H12N2/c1-7(2)10-8-5-3-4-6-9-8/h3-7H,1-2H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.88888  SlogP: 1.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993055  Sterimol/B1: 2.30063  Sterimol/B2: 2.5963  Sterimol/B3: 4.01017
  Sterimol/B4: 4.32131  Sterimol/L: 11.0763 
 
 Surface and Volume Properties
  Accessible surface: 341.08  Positive charged surface: 238.713  Negative charged surface: 102.367  Volume: 151.75
  Hydrophobic surface: 256.995  Hydrophilic surface: 84.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01329707
ENAMINE-ZINC03249316