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PUBCHEM-ZINC03757499

 MMsINC code: MMs03072064
Type: Neutral
Formula: C19H18N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)(C)C)-c1ncccc1
InChI:   InChI=1/C19H18N2O2/c1-19(2,3)12-7-8-15-13(10-12)14(18(22)23)11-17(21-15)16-6-4-5-9-20-16/h4-11H,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -5.06824  SlogP: 4.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314545  Sterimol/B1: 2.75151  Sterimol/B2: 3.61598  Sterimol/B3: 3.63304
  Sterimol/B4: 7.8892  Sterimol/L: 16.3491 
 
 Surface and Volume Properties
  Accessible surface: 555.869  Positive charged surface: 349.556  Negative charged surface: 200.617  Volume: 301.375
  Hydrophobic surface: 385.646  Hydrophilic surface: 170.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03072065
PUBCHEM-ZINC03757499