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PUBCHEM-ZINC01852965

 MMsINC code: MMs02826796
Type: Neutral
Formula: C12H16N2
SMILES:   n1(c2c(cc(cc2)CN(C)C)cc1)C
InChI:   InChI=1/C12H16N2/c1-13(2)9-10-4-5-12-11(8-10)6-7-14(12)3/h4-8H,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.44024  SlogP: 2.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591224  Sterimol/B1: 2.92226  Sterimol/B2: 3.08042  Sterimol/B3: 3.47412
  Sterimol/B4: 5.36645  Sterimol/L: 13.1979 
 
 Surface and Volume Properties
  Accessible surface: 421.796  Positive charged surface: 325.208  Negative charged surface: 92.1482  Volume: 208
  Hydrophobic surface: 392.945  Hydrophilic surface: 28.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02826797
PUBCHEM-ZINC01852965