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ANALYTICONDISCOVERY-ZINC03838474

 MMsINC code: MMs00025925
Type: Neutral
Formula: C24H25N3O6
SMILES:   OC1C(NC(=O)c2cccnc2)C=C(CC1O)C(=O)N1Cc2c(CC1C(OC)=O)cccc2
InChI:   InChI=1/C24H25N3O6/c1-33-24(32)19-10-14-5-2-3-6-16(14)13-27(19)23(31)17-9-18(21(29)20(28)11-17)26-22(30)15-7-4-8-25-12-15/h2-9,12,18-21,28-29H,10-11,13H2,1H3,(H,26,30)/t18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.479 g/mol  logS: -2.84048  SlogP: 0.62477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232529  Sterimol/B1: 2.4181  Sterimol/B2: 2.63399  Sterimol/B3: 7.10724
  Sterimol/B4: 9.65841  Sterimol/L: 16.1691 
 
 Surface and Volume Properties
  Accessible surface: 711.629  Positive charged surface: 485.148  Negative charged surface: 226.481  Volume: 408.5
  Hydrophobic surface: 532.112  Hydrophilic surface: 179.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.