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ASINEX-ZINC03848840

 MMsINC code: MMs00290534
Type: Neutral
Formula: C19H18N2O4
SMILES:   O1c2cc(ccc2OC1)CNCc1cc2c(nc1O)cc(OC)cc2
InChI:   InChI=1/C19H18N2O4/c1-23-15-4-3-13-7-14(19(22)21-16(13)8-15)10-20-9-12-2-5-17-18(6-12)25-11-24-17/h2-8,20H,9-11H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -3.43661  SlogP: 3.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067426  Sterimol/B1: 3.10847  Sterimol/B2: 3.43765  Sterimol/B3: 4.39479
  Sterimol/B4: 6.13497  Sterimol/L: 19.1862 
 
 Surface and Volume Properties
  Accessible surface: 599.611  Positive charged surface: 409.115  Negative charged surface: 184.96  Volume: 314.875
  Hydrophobic surface: 435.99  Hydrophilic surface: 163.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00290535
ASINEX-ZINC03848840