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ASINEX-ZINC00644357

 MMsINC code: MMs00144832
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H27N3O4/c1-5-30-24(29)23-15(2)26(4)21-11-10-18(12-19(21)23)31-14-17(28)13-27-16(3)25-20-8-6-7-9-22(20)27/h6-12,17,28H,5,13-14H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -4.5393  SlogP: 4.38704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652948  Sterimol/B1: 2.4172  Sterimol/B2: 4.45423  Sterimol/B3: 5.45331
  Sterimol/B4: 10.2648  Sterimol/L: 19.2837 
 
 Surface and Volume Properties
  Accessible surface: 748.009  Positive charged surface: 474.25  Negative charged surface: 268.005  Volume: 414.625
  Hydrophobic surface: 624.822  Hydrophilic surface: 123.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.