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IBS-ZINC02100044

 MMsINC code: MMs01784757
Type: Neutral
Formula: C26H23N3O4
SMILES:   OC(=O)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C26H23N3O4/c1-29-22-10-6-5-9-19(22)20-15-17(11-12-23(20)29)16-21(26(33)27-14-13-24(30)31)28-25(32)18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,27,33)(H,28,32)(H,30,31)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.487 g/mol  logS: -5.9512  SlogP: 4.0525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252665  Sterimol/B1: 2.8603  Sterimol/B2: 3.95317  Sterimol/B3: 5.44901
  Sterimol/B4: 7.30167  Sterimol/L: 20.94 
 
 Surface and Volume Properties
  Accessible surface: 725.912  Positive charged surface: 414.766  Negative charged surface: 299.51  Volume: 418.75
  Hydrophobic surface: 566.437  Hydrophilic surface: 159.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01784758
IBS-ZINC02100044