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CHEMDIV-ZINC00215753

 MMsINC code: MMs00841773
Type: Tautomer
Formula: C12H16N2
SMILES:   [nH]1cc(c2c1cccc2)CNC(C)C
InChI:   InChI=1/C12H16N2/c1-9(2)13-7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,13-14H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.0697  SlogP: 2.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769531  Sterimol/B1: 2.31247  Sterimol/B2: 4.23752  Sterimol/B3: 4.31522
  Sterimol/B4: 4.89648  Sterimol/L: 12.8122 
 
 Surface and Volume Properties
  Accessible surface: 425.046  Positive charged surface: 272.24  Negative charged surface: 147.308  Volume: 207
  Hydrophobic surface: 319.13  Hydrophilic surface: 105.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00841772
CHEMDIV-ZINC00215753