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IBS-ZINC01321631

 MMsINC code: MMs01767194
Type: Neutral
Formula: C25H26N4O4
SMILES:   O(C)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)CN2CCc3[nH]c4c(c3C2)cccc4)
cc1
InChI:   InChI=1/C25H26N4O4/c1-3-33-25(31)24-23(17-12-15(32-2)8-9-20(17)27-24)28-22(30)14-29-11-10-21-18(13-29)16-6-4-5-7-19(16)26-21/h4-9,12,26-27H,3,10-11,13-14H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.507 g/mol  logS: -5.08159  SlogP: 4.09767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433435  Sterimol/B1: 2.54476  Sterimol/B2: 3.90356  Sterimol/B3: 3.93642
  Sterimol/B4: 11.9439  Sterimol/L: 20.6755 
 
 Surface and Volume Properties
  Accessible surface: 754.746  Positive charged surface: 534.094  Negative charged surface: 210.649  Volume: 420.875
  Hydrophobic surface: 604.944  Hydrophilic surface: 149.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01767195
IBS-ZINC01321631