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ASINEX-ZINC04983535

 MMsINC code: MMs00421942
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(N\C(=C/c1n(ccc1)C)\C(=O)NCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C21H28N4O2/c1-4-25(5-2)15-13-22-21(27)19(16-18-12-9-14-24(18)3)23-20(26)17-10-7-6-8-11-17/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,22,27)(H,23,26)/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.08531  SlogP: 2.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488939  Sterimol/B1: 2.8461  Sterimol/B2: 4.07288  Sterimol/B3: 4.40568
  Sterimol/B4: 10.6432  Sterimol/L: 17.1793 
 
 Surface and Volume Properties
  Accessible surface: 677.985  Positive charged surface: 451.529  Negative charged surface: 226.456  Volume: 375.75
  Hydrophobic surface: 556.891  Hydrophilic surface: 121.094
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00421943
ASINEX-ZINC04983535