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ASINEX-ZINC02408766

 MMsINC code: MMs00270943
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(NCC(O)CN2C=3N(c4c2cccc4)C(=O)C=C(C)C=3C#N)ccc1C
InChI:   InChI=1/C23H21ClN4O2/c1-14-7-8-16(10-19(14)24)26-12-17(29)13-27-20-5-3-4-6-21(20)28-22(30)9-15(2)18(11-25)23(27)28/h3-10,17,26,29H,12-13H2,1-2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -5.8396  SlogP: 3.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050767  Sterimol/B1: 4.22317  Sterimol/B2: 4.51134  Sterimol/B3: 5.99754
  Sterimol/B4: 6.7564  Sterimol/L: 18.1658 
 
 Surface and Volume Properties
  Accessible surface: 667.86  Positive charged surface: 355.798  Negative charged surface: 312.062  Volume: 390.125
  Hydrophobic surface: 539.76  Hydrophilic surface: 128.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.