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IBS-ZINC05246060

 MMsINC code: MMs01934009
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1cc(NC(=O)C2CCC(CC2)CN2C=Nc3c(cccc3)C2=O)ccc1OC
InChI:   InChI=1/C24H27N3O4/c1-30-21-12-11-18(13-22(21)31-2)26-23(28)17-9-7-16(8-10-17)14-27-15-25-20-6-4-3-5-19(20)24(27)29/h3-6,11-13,15-17H,7-10,14H2,1-2H3,(H,26,28)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.86766  SlogP: 4.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956959  Sterimol/B1: 2.22655  Sterimol/B2: 5.46664  Sterimol/B3: 6.46797
  Sterimol/B4: 6.47077  Sterimol/L: 19.7424 
 
 Surface and Volume Properties
  Accessible surface: 706.191  Positive charged surface: 510.749  Negative charged surface: 195.442  Volume: 404.75
  Hydrophobic surface: 603.349  Hydrophilic surface: 102.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.