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IBS-ZINC03985126

 MMsINC code: MMs01873284
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CCC(=O)NCCCn2ccnc2)C1=O
InChI:   InChI=1/C24H27N3O4/c1-14-17(4)30-22-16(3)23-20(12-19(14)22)15(2)18(24(29)31-23)6-7-21(28)26-8-5-10-27-11-9-25-13-27/h9,11-13H,5-8,10H2,1-4H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.6214  SlogP: 4.50016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454275  Sterimol/B1: 2.07522  Sterimol/B2: 4.207  Sterimol/B3: 4.37585
  Sterimol/B4: 8.05422  Sterimol/L: 23.1414 
 
 Surface and Volume Properties
  Accessible surface: 751.839  Positive charged surface: 514.651  Negative charged surface: 231.382  Volume: 410.375
  Hydrophobic surface: 614.275  Hydrophilic surface: 137.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.