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ASINEX-ZINC04860059

 MMsINC code: MMs00387053
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(N(CC(=O)NC(C)C)c1cccc(C)c1C)c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C23H30N4O2/c1-16(2)25-22(28)15-27(20-9-7-8-17(3)18(20)4)23(29)19-10-11-21(24-14-19)26-12-5-6-13-26/h7-11,14,16H,5-6,12-13,15H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.24317  SlogP: 3.47004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119365  Sterimol/B1: 1.98537  Sterimol/B2: 4.2146  Sterimol/B3: 4.72997
  Sterimol/B4: 9.65757  Sterimol/L: 17.653 
 
 Surface and Volume Properties
  Accessible surface: 683.794  Positive charged surface: 498.359  Negative charged surface: 185.434  Volume: 399.875
  Hydrophobic surface: 557.632  Hydrophilic surface: 126.162
 
 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.