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ANALYTICONDISCOVERY-ZINC08296853

MMsINC code: MMs00039587

Type: Ionized
Formula: C24H22N3O6-
SMILES:   Oc1ccc(cc1)\C=C\c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(=O)[O-])C2=O)
cc1
InChI:   InChI=1/C24H23N3O6/c28-16-6-3-14(4-7-16)1-2-15-5-8-18-17(13-15)24(33)27-12-11-19(22(27)23(32)26-18)25-20(29)9-10-21(30)31/h1-8,13,19,22,28H,9-12H2,(H,25,29)(H,26,32)(H,30,31)/p-1/b2-1+/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.455 g/mol  logS: -4.83149  SlogP: 0.7441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730886  Sterimol/B1: 4.20379  Sterimol/B2: 4.54098  Sterimol/B3: 5.1828
  Sterimol/B4: 6.34682  Sterimol/L: 22.5348 
 
 Surface and Volume Properties
  Accessible surface: 742.761  Positive charged surface: 426.127  Negative charged surface: 316.634  Volume: 408
  Hydrophobic surface: 459.387  Hydrophilic surface: 283.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs00039586
ANALYTICONDISCOVERY-ZINC08296853