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ASINEX-ZINC04967432

 MMsINC code: MMs00416269
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C)c1nc(nc(c1)C)N1CCC(CC1)C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H28N4O2/c1-18-17-22(31-2)27-25(26-18)29-15-13-21(14-16-29)24(30)28-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17,21,23H,13-16H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.50915  SlogP: 4.01132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542281  Sterimol/B1: 2.84043  Sterimol/B2: 3.69033  Sterimol/B3: 4.1504
  Sterimol/B4: 8.85845  Sterimol/L: 17.4824 
 
 Surface and Volume Properties
  Accessible surface: 732.878  Positive charged surface: 495.587  Negative charged surface: 237.291  Volume: 417.75
  Hydrophobic surface: 661.595  Hydrophilic surface: 71.283
 
 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.