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ASINEX-ZINC04386825

 MMsINC code: MMs00331494
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1cccc1C(=O)NCCc1nc2c(n1CCCOc1ccc(cc1)C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-18-9-11-19(12-10-18)29-17-5-15-27-21-7-3-2-6-20(21)26-23(27)13-14-25-24(28)22-8-4-16-30-22/h2-4,6-12,16H,5,13-15,17H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8948 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: 0.0788259  Sterimol/B1: 3.25511  Sterimol/B2: 4.27546  Sterimol/B3: 5.36016
  Sterimol/B4: 11.3792  Sterimol/L: 17.7031 
 
 Surface and Volume Properties
  Accessible surface: 745.851  Positive charged surface: 441.911  Negative charged surface: 303.94  Volume: 397.5
  Hydrophobic surface: 655.809  Hydrophilic surface: 90.042
 
 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.