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CHEMBLOCK-ZINC00140722

 MMsINC code: MMs00501523
Type: Neutral
Formula: C12H16N2O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCN)cc1
InChI:   InChI=1/C12H16N2O/c1-8-10(5-6-13)11-7-9(15-2)3-4-12(11)14-8/h3-4,7,14H,5-6,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.76494  SlogP: 1.98609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452421  Sterimol/B1: 2.50147  Sterimol/B2: 2.65146  Sterimol/B3: 2.86087
  Sterimol/B4: 6.75375  Sterimol/L: 12.4953 
 
 Surface and Volume Properties
  Accessible surface: 436.609  Positive charged surface: 320.953  Negative charged surface: 110.661  Volume: 211.375
  Hydrophobic surface: 330.149  Hydrophilic surface: 106.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00501524
CHEMBLOCK-ZINC00140722