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ASINEX-ZINC04860050

 MMsINC code: MMs00387049
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(N(CC(=O)NC(C)C)c1cc(ccc1)C)c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C22H28N4O2/c1-16(2)24-21(27)15-26(19-8-6-7-17(3)13-19)22(28)18-9-10-20(23-14-18)25-11-4-5-12-25/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.0827  SlogP: 3.16162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050084  Sterimol/B1: 2.24044  Sterimol/B2: 2.28689  Sterimol/B3: 4.45838
  Sterimol/B4: 10.4367  Sterimol/L: 17.2744 
 
 Surface and Volume Properties
  Accessible surface: 666.871  Positive charged surface: 461.945  Negative charged surface: 204.926  Volume: 381.5
  Hydrophobic surface: 541.479  Hydrophilic surface: 125.392
 
 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.