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IFLAB-ZINC04079359

 MMsINC code: MMs02014167
Type: Neutral
Formula: C25H20N2O2
SMILES:   O(C)c1ccccc1C(=O)\C=C\c1cn(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H20N2O2/c1-29-24-15-9-8-14-22(24)23(28)17-16-20-18-27(21-12-6-3-7-13-21)26-25(20)19-10-4-2-5-11-19/h2-18H,1H3/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -6.56298  SlogP: 5.444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0106873  Sterimol/B1: 2.65334  Sterimol/B2: 2.90153  Sterimol/B3: 6.90984
  Sterimol/B4: 7.96845  Sterimol/L: 17.3552 
 
 Surface and Volume Properties
  Accessible surface: 688.122  Positive charged surface: 376.354  Negative charged surface: 311.768  Volume: 379
  Hydrophobic surface: 624.304  Hydrophilic surface: 63.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.