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ENAMINE-ZINC03285643

 MMsINC code: MMs01350430
Type: Tautomer
Formula: C21H20N2O3
SMILES:   Oc1c2ncccc2c(cc1)CN1Cc2c(CC1C(OC)=O)cccc2
InChI:   InChI=1/C21H20N2O3/c1-26-21(25)18-11-14-5-2-3-6-15(14)12-23(18)13-16-8-9-19(24)20-17(16)7-4-10-22-20/h2-10,18,24H,11-13H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -3.84286  SlogP: 3.57307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183551  Sterimol/B1: 2.0781  Sterimol/B2: 3.73954  Sterimol/B3: 4.9726
  Sterimol/B4: 10.8832  Sterimol/L: 12.8871 
 
 Surface and Volume Properties
  Accessible surface: 580.753  Positive charged surface: 388.862  Negative charged surface: 189.296  Volume: 332.625
  Hydrophobic surface: 484.221  Hydrophilic surface: 96.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01350429
ENAMINE-ZINC03285643