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ASINEX-ZINC00625974

 MMsINC code: MMs00142525
Type: Neutral
Formula: C24H27N5O5
SMILES:   O(CC(O)Cn1c2c(nc1NCCc1ccccc1)N(C)C(=O)NC2=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H27N5O5/c1-28-21-20(22(31)27-24(28)32)29(23(26-21)25-13-12-16-6-4-3-5-7-16)14-17(30)15-34-19-10-8-18(33-2)9-11-19/h3-11,17,30H,12-15H2,1-2H3,(H,25,26)(H,27,31,32)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.51 g/mol  logS: -4.71445  SlogP: 2.55217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053652  Sterimol/B1: 3.80699  Sterimol/B2: 3.95844  Sterimol/B3: 4.23116
  Sterimol/B4: 10.7736  Sterimol/L: 21.1855 
 
 Surface and Volume Properties
  Accessible surface: 794.762  Positive charged surface: 543.532  Negative charged surface: 251.23  Volume: 436.25
  Hydrophobic surface: 605.963  Hydrophilic surface: 188.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.