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PUBCHEM-ZINC01917688

 MMsINC code: MMs02829919
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(C(=O)\C=C\c1ccc(cc1)C)c1ccc(cc1OC)\C=C(/C(=O)NCC=C)\C#N
InChI:   InChI=1/C24H22N2O4/c1-4-13-26-24(28)20(16-25)14-19-9-11-21(22(15-19)29-3)30-23(27)12-10-18-7-5-17(2)6-8-18/h4-12,14-15H,1,13H2,2-3H3,(H,26,28)/b12-10+,20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -6.0642  SlogP: 3.8316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399204  Sterimol/B1: 3.49147  Sterimol/B2: 3.83961  Sterimol/B3: 5.76014
  Sterimol/B4: 7.98294  Sterimol/L: 21.1425 
 
 Surface and Volume Properties
  Accessible surface: 746.538  Positive charged surface: 443.803  Negative charged surface: 302.735  Volume: 396.5
  Hydrophobic surface: 550.856  Hydrophilic surface: 195.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.