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ASINEX-ZINC04968018

 MMsINC code: MMs00416884
Type: Neutral
Formula: C20H26N4O3
SMILES:   O(C)c1cc(NC(=O)C2CCCN(C2)c2nc(cc(n2)C)C)ccc1OC
InChI:   InChI=1/C20H26N4O3/c1-13-10-14(2)22-20(21-13)24-9-5-6-15(12-24)19(25)23-16-7-8-17(26-3)18(11-16)27-4/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -3.84972  SlogP: 2.96574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299395  Sterimol/B1: 2.57397  Sterimol/B2: 2.69859  Sterimol/B3: 4.00566
  Sterimol/B4: 9.31215  Sterimol/L: 19.2843 
 
 Surface and Volume Properties
  Accessible surface: 675.07  Positive charged surface: 524.399  Negative charged surface: 150.671  Volume: 363.625
  Hydrophobic surface: 600.904  Hydrophilic surface: 74.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.