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ACROSORGANICS-ZINC00057161

 MMsINC code: MMs00003443
Type: Neutral
Formula: C12H16N2O
SMILES:   O(C)c1cc2c([nH]cc2CN(C)C)cc1
InChI:   InChI=1/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.59661  SlogP: 2.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677927  Sterimol/B1: 2.41512  Sterimol/B2: 4.28717  Sterimol/B3: 4.32176
  Sterimol/B4: 4.85856  Sterimol/L: 12.3943 
 
 Surface and Volume Properties
  Accessible surface: 428.633  Positive charged surface: 341.451  Negative charged surface: 83.1603  Volume: 213.375
  Hydrophobic surface: 368.275  Hydrophilic surface: 60.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00003444
ACROSORGANICS-ZINC00057161