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IFLAB-ZINC04139858

 MMsINC code: MMs02022157
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(CC(O)CNCCO)c1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O5/c1-3-30-24(29)23-17(2)26(15-18-7-5-4-6-8-18)22-10-9-20(13-21(22)23)31-16-19(28)14-25-11-12-27/h4-10,13,19,25,27-28H,3,11-12,14-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -3.77126  SlogP: 2.76272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623093  Sterimol/B1: 2.55194  Sterimol/B2: 2.77447  Sterimol/B3: 5.48264
  Sterimol/B4: 11.3809  Sterimol/L: 19.9055 
 
 Surface and Volume Properties
  Accessible surface: 779.937  Positive charged surface: 520.843  Negative charged surface: 254.413  Volume: 424.375
  Hydrophobic surface: 594.876  Hydrophilic surface: 185.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02022158
IFLAB-ZINC04139858