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ASINEX-ZINC04212500

 MMsINC code: MMs00317954
Type: Ionized
Formula: C21H29N6O3+
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)C([NH+]1CCCCCC1)c1nnnn1CCOC
InChI:   InChI=1/C21H28N6O3/c1-29-12-11-27-20(23-24-25-27)19(26-9-5-3-4-6-10-26)17-13-15-7-8-16(30-2)14-18(15)22-21(17)28/h7-8,13-14,19H,3-6,9-12H2,1-2H3,(H,22,28)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -2.69153  SlogP: 1.2257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132373  Sterimol/B1: 2.17012  Sterimol/B2: 2.30361  Sterimol/B3: 6.70896
  Sterimol/B4: 12.4795  Sterimol/L: 16.8367 
 
 Surface and Volume Properties
  Accessible surface: 689.232  Positive charged surface: 511.138  Negative charged surface: 144.381  Volume: 399
  Hydrophobic surface: 588.346  Hydrophilic surface: 100.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00317953
ASINEX-ZINC04212500