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IBS-ZINC05489426

 MMsINC code: MMs01953538
Type: Neutral
Formula: C24H24N2O5
SMILES:   O1CCCOc2c1cc1c(CCN(C(=O)CCN3C(=O)c4c(cccc4)C3=O)C1C)c2
InChI:   InChI=1/C24H24N2O5/c1-15-19-14-21-20(30-11-4-12-31-21)13-16(19)7-9-25(15)22(27)8-10-26-23(28)17-5-2-3-6-18(17)24(26)29/h2-3,5-6,13-15H,4,7-12H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -4.61358  SlogP: 3.07537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500328  Sterimol/B1: 2.16909  Sterimol/B2: 3.57421  Sterimol/B3: 4.26231
  Sterimol/B4: 7.9115  Sterimol/L: 20.7073 
 
 Surface and Volume Properties
  Accessible surface: 688.236  Positive charged surface: 452.795  Negative charged surface: 235.441  Volume: 392.5
  Hydrophobic surface: 540.938  Hydrophilic surface: 147.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.