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CHEMBRIDGE-ZINC04819175

 MMsINC code: MMs00791184
Type: Neutral
Formula: C17H18N2O
SMILES:   O=C(\C=C(/NCc1cccnc1)\C)c1ccc(cc1)C
InChI:   InChI=1/C17H18N2O/c1-13-5-7-16(8-6-13)17(20)10-14(2)19-12-15-4-3-9-18-11-15/h3-11,19H,12H2,1-2H3/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.344 g/mol  logS: -3.01914  SlogP: 3.53272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385447  Sterimol/B1: 3.58664  Sterimol/B2: 3.60405  Sterimol/B3: 3.79723
  Sterimol/B4: 6.36825  Sterimol/L: 16.0715 
 
 Surface and Volume Properties
  Accessible surface: 538.31  Positive charged surface: 339.508  Negative charged surface: 198.802  Volume: 278
  Hydrophobic surface: 489.091  Hydrophilic surface: 49.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00791185
CHEMBRIDGE-ZINC04819175