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IBS-ZINC00101523

 MMsINC code: MMs01729960
Type: Neutral
Formula: C19H20N2O
SMILES:   Oc1c2c(nc(C)c1CN(Cc1ccccc1)C)cccc2
InChI:   InChI=1/C19H20N2O/c1-14-17(13-21(2)12-15-8-4-3-5-9-15)19(22)16-10-6-7-11-18(16)20-14/h3-11H,12-13H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -3.56421  SlogP: 4.41362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107421  Sterimol/B1: 2.11405  Sterimol/B2: 3.51571  Sterimol/B3: 4.26893
  Sterimol/B4: 6.91565  Sterimol/L: 15.8046 
 
 Surface and Volume Properties
  Accessible surface: 532.567  Positive charged surface: 332.658  Negative charged surface: 194.878  Volume: 301.375
  Hydrophobic surface: 479.74  Hydrophilic surface: 52.827
 
 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


MMs01729961
IBS-ZINC00101523