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OTAVA-ZINC04226416

 MMsINC code: MMs02583184
Type: Neutral
Formula: C15H16N2O2
SMILES:   OC(=O)c1cc2c(nc(cc2N2CCCC2)C)cc1
InChI:   InChI=1/C15H16N2O2/c1-10-8-14(17-6-2-3-7-17)12-9-11(15(18)19)4-5-13(12)16-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -2.736  SlogP: 2.84162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807779  Sterimol/B1: 2.27794  Sterimol/B2: 3.35076  Sterimol/B3: 3.40647
  Sterimol/B4: 8.50699  Sterimol/L: 12.6735 
 
 Surface and Volume Properties
  Accessible surface: 482.329  Positive charged surface: 327.781  Negative charged surface: 149.504  Volume: 248.5
  Hydrophobic surface: 352.194  Hydrophilic surface: 130.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02583185
OTAVA-ZINC04226416