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ASINEX-ZINC04386843

 MMsINC code: MMs00331511
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1cccc1C(=O)NCCCc1nc2c(n1CCOc1cc(ccc1)C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-18-7-4-8-19(17-18)29-16-14-27-21-10-3-2-9-20(21)26-23(27)12-5-13-25-24(28)22-11-6-15-30-22/h2-4,6-11,15,17H,5,12-14,16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.77789  SlogP: 4.64569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125127  Sterimol/B1: 2.2133  Sterimol/B2: 3.08963  Sterimol/B3: 5.22193
  Sterimol/B4: 11.3591  Sterimol/L: 18.0595 
 
 Surface and Volume Properties
  Accessible surface: 738.735  Positive charged surface: 438.316  Negative charged surface: 300.419  Volume: 400.625
  Hydrophobic surface: 650.938  Hydrophilic surface: 87.797
 
 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.