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ENAMINE-ZINC03282748

 MMsINC code: MMs01348930
Type: Neutral
Formula: C19H18N2O
SMILES:   Oc1c2ncccc2c(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C19H18N2O/c22-18-8-7-16(17-6-3-10-20-19(17)18)13-21-11-9-14-4-1-2-5-15(14)12-21/h1-8,10,22H,9,11-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.366 g/mol  logS: -3.43469  SlogP: 4.03147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194108  Sterimol/B1: 2.60146  Sterimol/B2: 3.94044  Sterimol/B3: 5.56471
  Sterimol/B4: 5.71779  Sterimol/L: 13.6932 
 
 Surface and Volume Properties
  Accessible surface: 529.628  Positive charged surface: 349.034  Negative charged surface: 176.971  Volume: 290
  Hydrophobic surface: 453.882  Hydrophilic surface: 75.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01348931
ENAMINE-ZINC03282748