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PUBCHEM-ZINC04567363

 MMsINC code: MMs03135487
Type: Neutral
Formula: C21H18N2O2
SMILES:   OC(=O)c1ccc(\N=C\C=C\C=C/2\C=CN(c3c\2cccc3)C)cc1
InChI:   InChI=1/C21H18N2O2/c1-23-15-13-16(19-7-2-3-8-20(19)23)6-4-5-14-22-18-11-9-17(10-12-18)21(24)25/h2-15H,1H3,(H,24,25)/b5-4+,16-6+,22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -4.96252  SlogP: 4.6904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112104  Sterimol/B1: 2.50371  Sterimol/B2: 2.55714  Sterimol/B3: 3.21982
  Sterimol/B4: 7.53243  Sterimol/L: 20.03 
 
 Surface and Volume Properties
  Accessible surface: 620.372  Positive charged surface: 352.129  Negative charged surface: 268.243  Volume: 329.75
  Hydrophobic surface: 500.614  Hydrophilic surface: 119.758
 
 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


MMs03135488
PUBCHEM-ZINC04567363