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CHEMBLOCK-ZINC01235016

 MMsINC code: MMs00517779
Type: Neutral
Formula: C13H18N2O
SMILES:   O(CC)c1cc2c([nH]c(C)c2CCN)cc1
InChI:   InChI=1/C13H18N2O/c1-3-16-10-4-5-13-12(8-10)11(6-7-14)9(2)15-13/h4-5,8,15H,3,6-7,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -2.09215  SlogP: 2.37619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381193  Sterimol/B1: 2.68109  Sterimol/B2: 2.80271  Sterimol/B3: 3.84957
  Sterimol/B4: 6.02467  Sterimol/L: 13.7592 
 
 Surface and Volume Properties
  Accessible surface: 467.993  Positive charged surface: 331.691  Negative charged surface: 131.58  Volume: 230.75
  Hydrophobic surface: 340.897  Hydrophilic surface: 127.096
 
 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


MMs00517780
CHEMBLOCK-ZINC01235016