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ASINEX-ZINC05002085

 MMsINC code: MMs00431391
Type: Neutral
Formula: C19H18N2O3
SMILES:   O1CCCC1CNC(=O)c1ncoc1-c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H18N2O3/c22-19(20-11-16-6-3-9-23-16)17-18(24-12-21-17)15-8-7-13-4-1-2-5-14(13)10-15/h1-2,4-5,7-8,10,12,16H,3,6,9,11H2,(H,20,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.46654  SlogP: 3.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556531  Sterimol/B1: 2.77678  Sterimol/B2: 3.43406  Sterimol/B3: 3.46179
  Sterimol/B4: 9.41068  Sterimol/L: 16.0163 
 
 Surface and Volume Properties
  Accessible surface: 582.901  Positive charged surface: 399.972  Negative charged surface: 173.347  Volume: 307.75
  Hydrophobic surface: 478.311  Hydrophilic surface: 104.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.