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ENAMINE-ZINC03220545

 MMsINC code: MMs01313080
Type: Neutral
Formula: C25H20N2O2
SMILES:   OC(=O)\C(=C/c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)\c1ccccc1
InChI:   InChI=1/C25H20N2O2/c1-18-12-14-20(15-13-18)24-21(17-27(26-24)22-10-6-3-7-11-22)16-23(25(28)29)19-8-4-2-5-9-19/h2-17H,1H3,(H,28,29)/b23-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -6.6606  SlogP: 5.47292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752169  Sterimol/B1: 2.12573  Sterimol/B2: 3.87797  Sterimol/B3: 4.14447
  Sterimol/B4: 11.5562  Sterimol/L: 16.6655 
 
 Surface and Volume Properties
  Accessible surface: 675.901  Positive charged surface: 369.386  Negative charged surface: 306.515  Volume: 378.375
  Hydrophobic surface: 586.8  Hydrophilic surface: 89.101
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01313081
ENAMINE-ZINC03220545