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IBS-ZINC04000494

 MMsINC code: MMs01874032
Type: Neutral
Formula: C25H24N2O4
SMILES:   O1c2c(cc3c4CCCCc4oc3c2)C(C)=C(CCC(=O)NCc2cccnc2)C1=O
InChI:   InChI=1/C25H24N2O4/c1-15-17(8-9-24(28)27-14-16-5-4-10-26-13-16)25(29)31-22-12-23-20(11-19(15)22)18-6-2-3-7-21(18)30-23/h4-5,10-13H,2-3,6-9,14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.0913  SlogP: 4.76204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497546  Sterimol/B1: 2.48749  Sterimol/B2: 4.16223  Sterimol/B3: 5.78957
  Sterimol/B4: 5.78988  Sterimol/L: 21.5069 
 
 Surface and Volume Properties
  Accessible surface: 710.588  Positive charged surface: 480.526  Negative charged surface: 224.47  Volume: 397.5
  Hydrophobic surface: 578.063  Hydrophilic surface: 132.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.