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AURORAFEINCHEMIE-ZINC06733684

 MMsINC code: MMs00480542
Type: Neutral
Formula: C15H16N2O2
SMILES:   OC(=O)c1cccc(N)c1Nc1cc(cc(c1)C)C
InChI:   InChI=1/C15H16N2O2/c1-9-6-10(2)8-11(7-9)17-14-12(15(18)19)4-3-5-13(14)16/h3-8,17H,16H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.64332  SlogP: 3.32744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284406  Sterimol/B1: 2.06479  Sterimol/B2: 3.74807  Sterimol/B3: 6.01767
  Sterimol/B4: 6.63004  Sterimol/L: 13.2542 
 
 Surface and Volume Properties
  Accessible surface: 484.444  Positive charged surface: 309.424  Negative charged surface: 175.021  Volume: 253
  Hydrophobic surface: 341.941  Hydrophilic surface: 142.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs00480543
AURORAFEINCHEMIE-ZINC06733684