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IBS-ZINC00703020

 MMsINC code: MMs01757052
Type: Tautomer
Formula: C24H23N3O5
SMILES:   o1c2c(cc1/C(/O)=C\1/C(N(CCN3CCOCC3)C(=O)C/1=O)c1cccnc1)cccc2
InChI:   InChI=1/C24H23N3O5/c28-22(19-14-16-4-1-2-6-18(16)32-19)20-21(17-5-3-7-25-15-17)27(24(30)23(20)29)9-8-26-10-12-31-13-11-26/h1-7,14-15,21,28H,8-13H2/b22-20-/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.464 g/mol  logS: -4.39208  SlogP: 2.6772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149781  Sterimol/B1: 3.32759  Sterimol/B2: 4.29268  Sterimol/B3: 5.75078
  Sterimol/B4: 8.31549  Sterimol/L: 16.8712 
 
 Surface and Volume Properties
  Accessible surface: 669.348  Positive charged surface: 461.273  Negative charged surface: 205.074  Volume: 399.75
  Hydrophobic surface: 530.909  Hydrophilic surface: 138.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01757050
IBS-ZINC00703020