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IBS-ZINC06760728

 MMsINC code: MMs01971345
Type: Neutral
Formula: C18H22N2O3
SMILES:   OC(=O)C1CCC(CC1)CNC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H22N2O3/c21-17(9-14-11-19-16-4-2-1-3-15(14)16)20-10-12-5-7-13(8-6-12)18(22)23/h1-4,11-13,19H,5-10H2,(H,20,21)(H,22,23)/t12-,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -2.66695  SlogP: 2.71757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397746  Sterimol/B1: 2.47678  Sterimol/B2: 2.53996  Sterimol/B3: 4.27126
  Sterimol/B4: 6.54132  Sterimol/L: 18.7295 
 
 Surface and Volume Properties
  Accessible surface: 588.862  Positive charged surface: 391.173  Negative charged surface: 194.079  Volume: 307.875
  Hydrophobic surface: 414.823  Hydrophilic surface: 174.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01971346
IBS-ZINC06760728