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IBS-ZINC05030511

 MMsINC code: MMs01915913
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C)c1ccc(cc1)CCn1c2nc3c(nc2c(C(=O)NCC(C)C)c1N)cccc3
InChI:   InChI=1/C24H27N5O2/c1-15(2)14-26-24(30)20-21-23(28-19-7-5-4-6-18(19)27-21)29(22(20)25)13-12-16-8-10-17(31-3)11-9-16/h4-11,15H,12-14,25H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.33518  SlogP: 4.07017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440208  Sterimol/B1: 2.75414  Sterimol/B2: 3.09155  Sterimol/B3: 4.77569
  Sterimol/B4: 11.72  Sterimol/L: 19.9004 
 
 Surface and Volume Properties
  Accessible surface: 743.44  Positive charged surface: 493.496  Negative charged surface: 249.944  Volume: 412.875
  Hydrophobic surface: 579.77  Hydrophilic surface: 163.67
 
 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: no related molecules available.