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ASINEX-ZINC04595500

 MMsINC code: MMs00354493
Type: Neutral
Formula: C20H26N6O3
SMILES:   O(C)c1ccc(cc1)\C=N/Nc1nc2N(C)C(=O)NC(=O)c2n1CCCCCC
InChI:   InChI=1/C20H26N6O3/c1-4-5-6-7-12-26-16-17(25(2)20(28)23-18(16)27)22-19(26)24-21-13-14-8-10-15(29-3)11-9-14/h8-11,13H,4-7,12H2,1-3H3,(H,22,24)(H,23,27,28)/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.467 g/mol  logS: -5.14311  SlogP: 3.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453751  Sterimol/B1: 2.1415  Sterimol/B2: 2.40367  Sterimol/B3: 4.39335
  Sterimol/B4: 11.4985  Sterimol/L: 17.757 
 
 Surface and Volume Properties
  Accessible surface: 677.028  Positive charged surface: 493.487  Negative charged surface: 183.541  Volume: 381.25
  Hydrophobic surface: 456.718  Hydrophilic surface: 220.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.