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IBS-ZINC02447559

 MMsINC code: MMs01867398
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(CC)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)CN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C24H27N3O4/c1-3-30-18-9-10-20-19(13-18)22(23(25-20)24(29)31-4-2)26-21(28)15-27-12-11-16-7-5-6-8-17(16)14-27/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.96598  SlogP: 4.00647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834574  Sterimol/B1: 2.5581  Sterimol/B2: 3.56382  Sterimol/B3: 5.51162
  Sterimol/B4: 11.2569  Sterimol/L: 18.9486 
 
 Surface and Volume Properties
  Accessible surface: 740.148  Positive charged surface: 515.903  Negative charged surface: 219.346  Volume: 406.875
  Hydrophobic surface: 603.768  Hydrophilic surface: 136.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01867399
IBS-ZINC02447559