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ASINEX-ZINC03158220

 MMsINC code: MMs00287289
Type: Neutral
Formula: C23H25ClN4O2
SMILES:   Clc1n(nc(C)c1\C=N\NC(=O)COc1cc(ccc1C(C)C)C)-c1ccccc1
InChI:   InChI=1/C23H25ClN4O2/c1-15(2)19-11-10-16(3)12-21(19)30-14-22(29)26-25-13-20-17(4)27-28(23(20)24)18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3,(H,26,29)/b25-13+

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Potential Energy
Epot(MMFF94)=141.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.932 g/mol  logS: -6.79265  SlogP: 4.79504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178719  Sterimol/B1: 2.88508  Sterimol/B2: 3.49802  Sterimol/B3: 3.74937
  Sterimol/B4: 8.67151  Sterimol/L: 20.7533 
 
 Surface and Volume Properties
  Accessible surface: 754.318  Positive charged surface: 441.571  Negative charged surface: 312.747  Volume: 412.5
  Hydrophobic surface: 623.824  Hydrophilic surface: 130.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.