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ASINEX-ZINC00645062

 MMsINC code: MMs00144881
Type: Neutral
Formula: C21H25N3O3
SMILES:   O(CC(O)Cn1c2c(nc1CCC)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H25N3O3/c1-3-6-21-23-19-7-4-5-8-20(19)24(21)13-17(26)14-27-18-11-9-16(10-12-18)22-15(2)25/h4-5,7-12,17,26H,3,6,13-14H2,1-2H3,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.2595  SlogP: 3.65347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416551  Sterimol/B1: 2.12804  Sterimol/B2: 3.40493  Sterimol/B3: 4.21821
  Sterimol/B4: 10.2161  Sterimol/L: 19.9809 
 
 Surface and Volume Properties
  Accessible surface: 677.294  Positive charged surface: 425.804  Negative charged surface: 251.49  Volume: 365.25
  Hydrophobic surface: 539.707  Hydrophilic surface: 137.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.