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IBS-ZINC02101760

 MMsINC code: MMs01785185
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCCC)=CC=3)C(NC)CCc2cc1OC
InChI:   InChI=1/C24H32N2O4/c1-6-7-12-26-19-11-9-16-17(14-20(19)27)18(25-2)10-8-15-13-21(28-3)23(29-4)24(30-5)22(15)16/h9,11,13-14,18,25H,6-8,10,12H2,1-5H3,(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.55568  SlogP: 3.41267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0930378  Sterimol/B1: 3.79171  Sterimol/B2: 5.16545  Sterimol/B3: 5.68038
  Sterimol/B4: 7.72105  Sterimol/L: 19.3397 
 
 Surface and Volume Properties
  Accessible surface: 711.764  Positive charged surface: 589.648  Negative charged surface: 122.116  Volume: 413.75
  Hydrophobic surface: 605.891  Hydrophilic surface: 105.873
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01785186
IBS-ZINC02101760