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IBS-ZINC02399320

 MMsINC code: MMs01851286
Type: Tautomer
Formula: C29H27N3O5
SMILES:   o1cccc1C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCc2ccccc2
C)cc1
InChI:   InChI=1/C29H27N3O5/c1-20-6-2-3-7-22(20)18-37-23-11-9-21(10-12-23)27(33)25-26(24-8-4-17-36-24)32(29(35)28(25)34)15-5-14-31-16-13-30-19-31/h2-4,6-13,16-17,19,26,33H,5,14-15,18H2,1H3/b27-25+/t26-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.551 g/mol  logS: -6.40071  SlogP: 5.50382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476192  Sterimol/B1: 2.40662  Sterimol/B2: 2.98019  Sterimol/B3: 5.96983
  Sterimol/B4: 8.04694  Sterimol/L: 23.1371 
 
 Surface and Volume Properties
  Accessible surface: 799.703  Positive charged surface: 487.811  Negative charged surface: 311.891  Volume: 471.25
  Hydrophobic surface: 666.456  Hydrophilic surface: 133.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01851283
IBS-ZINC02399320