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ASINEX-ZINC04696546

 MMsINC code: MMs00360393
Type: Neutral
Formula: C19H18N2O2
SMILES:   O1C(=N\C(=C\c2ccc(N(C)C)cc2)\C1=O)c1ccccc1C
InChI:   InChI=1/C19H18N2O2/c1-13-6-4-5-7-16(13)18-20-17(19(22)23-18)12-14-8-10-15(11-9-14)21(2)3/h4-12H,1-3H3/b17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -5.45834  SlogP: 3.40552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126564  Sterimol/B1: 2.1214  Sterimol/B2: 3.33318  Sterimol/B3: 3.40847
  Sterimol/B4: 7.68138  Sterimol/L: 16.274 
 
 Surface and Volume Properties
  Accessible surface: 548.452  Positive charged surface: 350.747  Negative charged surface: 197.705  Volume: 303.5
  Hydrophobic surface: 472.418  Hydrophilic surface: 76.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.