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CHEMDIV-ZINC00429781

 MMsINC code: MMs00853502
Type: Neutral
Formula: C19H16N2O2
SMILES:   O1c2cc(Nc3c4CCCc4nc4c3cccc4)ccc2OC1
InChI:   InChI=1/C19H16N2O2/c1-2-6-15-13(4-1)19(14-5-3-7-16(14)21-15)20-12-8-9-17-18(10-12)23-11-22-17/h1-2,4,6,8-10H,3,5,7,11H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -4.12243  SlogP: 4.19574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10907  Sterimol/B1: 2.58151  Sterimol/B2: 3.18249  Sterimol/B3: 4.61817
  Sterimol/B4: 9.3764  Sterimol/L: 14.3811 
 
 Surface and Volume Properties
  Accessible surface: 531.476  Positive charged surface: 352.13  Negative charged surface: 176.563  Volume: 289.75
  Hydrophobic surface: 441.542  Hydrophilic surface: 89.934
 
 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: no related molecules available.