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ASINEX-ZINC03771339

 MMsINC code: MMs00290239
Type: Neutral
Formula: C17H18N2O
SMILES:   Oc1ccccc1CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H18N2O/c20-17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16/h1-8,12,18-20H,9-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.344 g/mol  logS: -2.8827  SlogP: 3.47217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315761  Sterimol/B1: 2.95218  Sterimol/B2: 3.23828  Sterimol/B3: 3.66257
  Sterimol/B4: 5.66672  Sterimol/L: 16.8165 
 
 Surface and Volume Properties
  Accessible surface: 535.041  Positive charged surface: 331.114  Negative charged surface: 200.006  Volume: 275.125
  Hydrophobic surface: 434.124  Hydrophilic surface: 100.917
 
 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


MMs00290240
ASINEX-ZINC03771339