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ASINEX-ZINC02469603

 MMsINC code: MMs00272051
Type: Neutral
Formula: C17H18N2O4
SMILES:   O(C)c1c(OC)c2c(NC(=O)CC2c2ccncc2)cc1OC
InChI:   InChI=1/C17H18N2O4/c1-21-13-9-12-15(17(23-3)16(13)22-2)11(8-14(20)19-12)10-4-6-18-7-5-10/h4-7,9,11H,8H2,1-3H3,(H,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -2.18822  SlogP: 2.5815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294185  Sterimol/B1: 3.10146  Sterimol/B2: 4.02578  Sterimol/B3: 4.80186
  Sterimol/B4: 7.32354  Sterimol/L: 12.8998 
 
 Surface and Volume Properties
  Accessible surface: 534.706  Positive charged surface: 428.875  Negative charged surface: 105.831  Volume: 293.875
  Hydrophobic surface: 442.408  Hydrophilic surface: 92.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.