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ASINEX-ZINC01361628

 MMsINC code: MMs00246648
Type: Neutral
Formula: C23H25N5O2
SMILES:   O=C(N1CCCCC1)Cn1nc(nc1-c1ccccc1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H25N5O2/c1-17(29)24-20-12-10-18(11-13-20)22-25-23(19-8-4-2-5-9-19)28(26-22)16-21(30)27-14-6-3-7-15-27/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -6.27889  SlogP: 3.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358415  Sterimol/B1: 3.49042  Sterimol/B2: 3.93363  Sterimol/B3: 3.94875
  Sterimol/B4: 9.5256  Sterimol/L: 19.1739 
 
 Surface and Volume Properties
  Accessible surface: 708.455  Positive charged surface: 454.344  Negative charged surface: 254.111  Volume: 393.25
  Hydrophobic surface: 610.886  Hydrophilic surface: 97.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.