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CHEMDIV-ZINC02486922

 MMsINC code: MMs00880708
Type: Neutral
Formula: C12H16N2O
SMILES:   OCCNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H16N2O/c15-8-7-13-6-5-10-9-14-12-4-2-1-3-11(10)12/h1-4,9,13-15H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.273 g/mol  logS: -1.27421  SlogP: 1.29227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515063  Sterimol/B1: 2.559  Sterimol/B2: 3.06146  Sterimol/B3: 3.18122
  Sterimol/B4: 6.74291  Sterimol/L: 13.8883 
 
 Surface and Volume Properties
  Accessible surface: 453.022  Positive charged surface: 319.65  Negative charged surface: 128.653  Volume: 214.875
  Hydrophobic surface: 337.279  Hydrophilic surface: 115.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00880709
CHEMDIV-ZINC02486922