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ASINEX-ZINC04697888

 MMsINC code: MMs00361468
Type: Neutral
Formula: C21H26N4O3
SMILES:   O(C(C(=O)NN\C(=C/C(=O)Nc1ccc(N(C)C)cc1)\C)c1ccccc1)C
InChI:   InChI=1/C21H26N4O3/c1-15(14-19(26)22-17-10-12-18(13-11-17)25(2)3)23-24-21(27)20(28-4)16-8-6-5-7-9-16/h5-14,20,23H,1-4H3,(H,22,26)(H,24,27)/b15-14-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.87351  SlogP: 2.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663168  Sterimol/B1: 2.44669  Sterimol/B2: 4.6435  Sterimol/B3: 5.09311
  Sterimol/B4: 8.62736  Sterimol/L: 18.9472 
 
 Surface and Volume Properties
  Accessible surface: 706.83  Positive charged surface: 487.686  Negative charged surface: 219.145  Volume: 379.25
  Hydrophobic surface: 623.58  Hydrophilic surface: 83.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00361469
ASINEX-ZINC04697888