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IBS-ZINC01097486

 MMsINC code: MMs01761134
Type: Neutral
Formula: C29H36N2O4
SMILES:   O1c2c(c(O)c(CN3CCCCCC3)c(O)c2CN2CCCCCC2)C(=O)C=C1c1ccccc1
InChI:   InChI=1/C29H36N2O4/c32-24-18-25(21-12-6-5-7-13-21)35-29-23(20-31-16-10-3-4-11-17-31)27(33)22(28(34)26(24)29)19-30-14-8-1-2-9-15-30/h5-7,12-13,18,33-34H,1-4,8-11,14-17,19-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.617 g/mol  logS: -5.47933  SlogP: 5.9988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590428  Sterimol/B1: 2.84427  Sterimol/B2: 3.32883  Sterimol/B3: 4.97151
  Sterimol/B4: 9.33818  Sterimol/L: 18.3493 
 
 Surface and Volume Properties
  Accessible surface: 725.542  Positive charged surface: 508.098  Negative charged surface: 217.445  Volume: 472.25
  Hydrophobic surface: 622.707  Hydrophilic surface: 102.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs01761135
IBS-ZINC01097486