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ASINEX-ZINC01341024

 MMsINC code: MMs00239887
Type: Neutral
Formula: C24H25N3O2
SMILES:   O(Cc1ccccc1)c1ccc(Nc2ncc(cc2)C(=O)NC2CCCC2)cc1
InChI:   InChI=1/C24H25N3O2/c28-24(27-20-8-4-5-9-20)19-10-15-23(25-16-19)26-21-11-13-22(14-12-21)29-17-18-6-2-1-3-7-18/h1-3,6-7,10-16,20H,4-5,8-9,17H2,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -4.97865  SlogP: 5.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285751  Sterimol/B1: 2.84471  Sterimol/B2: 3.29917  Sterimol/B3: 3.72682
  Sterimol/B4: 8.92935  Sterimol/L: 20.511 
 
 Surface and Volume Properties
  Accessible surface: 720.321  Positive charged surface: 463.56  Negative charged surface: 256.762  Volume: 388.375
  Hydrophobic surface: 646.907  Hydrophilic surface: 73.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.