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ASINEX-ZINC01330851

 MMsINC code: MMs00237458
Type: Neutral
Formula: C23H21N5O5
SMILES:   O(C)c1ccc(-n2ncc3c2N=CN(CC(=O)Nc2ccccc2C(OCC)=O)C3=O)cc1
InChI:   InChI=1/C23H21N5O5/c1-3-33-23(31)17-6-4-5-7-19(17)26-20(29)13-27-14-24-21-18(22(27)30)12-25-28(21)15-8-10-16(32-2)11-9-15/h4-12,14H,3,13H2,1-2H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=124.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.451 g/mol  logS: -5.20266  SlogP: 2.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710755  Sterimol/B1: 2.53559  Sterimol/B2: 2.91565  Sterimol/B3: 6.25903
  Sterimol/B4: 8.95896  Sterimol/L: 20.9609 
 
 Surface and Volume Properties
  Accessible surface: 751.178  Positive charged surface: 496.049  Negative charged surface: 255.129  Volume: 406.25
  Hydrophobic surface: 581.093  Hydrophilic surface: 170.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.