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CHEMBRIDGE-ZINC02115350

 MMsINC code: MMs00702608
Type: Neutral
Formula: C24H26N4O4
SMILES:   O1CCN(CC1)c1cc(C)c(cc1)\C=C/1\NC(=O)N(CC(=O)Nc2ccccc2C)C\1=O
InChI:   InChI=1/C24H26N4O4/c1-16-5-3-4-6-20(16)25-22(29)15-28-23(30)21(26-24(28)31)14-18-7-8-19(13-17(18)2)27-9-11-32-12-10-27/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,29)(H,26,31)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.496 g/mol  logS: -5.22347  SlogP: 2.67144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061934  Sterimol/B1: 3.49963  Sterimol/B2: 4.62129  Sterimol/B3: 5.21345
  Sterimol/B4: 5.54015  Sterimol/L: 21.7029 
 
 Surface and Volume Properties
  Accessible surface: 730.126  Positive charged surface: 480.709  Negative charged surface: 249.417  Volume: 411.75
  Hydrophobic surface: 575.245  Hydrophilic surface: 154.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.