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IBS-ZINC02395682

 MMsINC code: MMs01850178
Type: Neutral
Formula: C28H30N2O3
SMILES:   O(CCCCN1C(=Nc2c(cccc2)C1=O)c1ccc(OC)cc1)c1c(C)c(ccc1C)C
InChI:   InChI=1/C28H30N2O3/c1-19-11-12-20(2)26(21(19)3)33-18-8-7-17-30-27(22-13-15-23(32-4)16-14-22)29-25-10-6-5-9-24(25)28(30)31/h5-6,9-16H,7-8,17-18H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.559 g/mol  logS: -6.94686  SlogP: 6.01376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728895  Sterimol/B1: 3.5703  Sterimol/B2: 3.59097  Sterimol/B3: 4.21291
  Sterimol/B4: 11.1634  Sterimol/L: 18.6305 
 
 Surface and Volume Properties
  Accessible surface: 768.604  Positive charged surface: 497.491  Negative charged surface: 271.113  Volume: 451.5
  Hydrophobic surface: 711.866  Hydrophilic surface: 56.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.