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IBS-ZINC02333429

 MMsINC code: MMs01835135
Type: Neutral
Formula: C24H23N3O5
SMILES:   Oc1c2c(ccc1C(=O)NNC(CC(=O)Nc1ccc(cc1)C(OCC)=O)=C)cccc2
InChI:   InChI=1/C24H23N3O5/c1-3-32-24(31)17-8-11-18(12-9-17)25-21(28)14-15(2)26-27-23(30)20-13-10-16-6-4-5-7-19(16)22(20)29/h4-13,26,29H,2-3,14H2,1H3,(H,25,28)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -5.8933  SlogP: 3.499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318552  Sterimol/B1: 2.87621  Sterimol/B2: 3.28348  Sterimol/B3: 4.66724
  Sterimol/B4: 7.3842  Sterimol/L: 24.3247 
 
 Surface and Volume Properties
  Accessible surface: 758.194  Positive charged surface: 447.571  Negative charged surface: 300.775  Volume: 406.5
  Hydrophobic surface: 534.772  Hydrophilic surface: 223.422
 
 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: no related molecules available.