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ASINEX-ZINC04132781

 MMsINC code: MMs00308703
Type: Neutral
Formula: C19H17FN2O3
SMILES:   Fc1ccc(cc1)CNCC1=Cc2c(NC1=O)cc1OCCOc1c2
InChI:   InChI=1/C19H17FN2O3/c20-15-3-1-12(2-4-15)10-21-11-14-7-13-8-17-18(25-6-5-24-17)9-16(13)22-19(14)23/h1-4,7-9,21H,5-6,10-11H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.354 g/mol  logS: -4.3042  SlogP: 2.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720951  Sterimol/B1: 3.10011  Sterimol/B2: 4.28983  Sterimol/B3: 4.65595
  Sterimol/B4: 5.26331  Sterimol/L: 17.9202 
 
 Surface and Volume Properties
  Accessible surface: 589.633  Positive charged surface: 381.644  Negative charged surface: 207.988  Volume: 311
  Hydrophobic surface: 482.135  Hydrophilic surface: 107.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00308704
ASINEX-ZINC04132781