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CHEMBLOCK-ZINC01441700

 MMsINC code: MMs00526941
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1cc(N2C(=O)C(N3CCC(CC3)c3[nH]c4c(n3)cccc4)CC2=O)ccc1C
InChI:   InChI=1/C23H23ClN4O2/c1-14-6-7-16(12-17(14)24)28-21(29)13-20(23(28)30)27-10-8-15(9-11-27)22-25-18-4-2-3-5-19(18)26-22/h2-7,12,15,20H,8-11,13H2,1H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -5.19953  SlogP: 4.03622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618926  Sterimol/B1: 2.89879  Sterimol/B2: 3.324  Sterimol/B3: 4.58267
  Sterimol/B4: 7.48054  Sterimol/L: 20.7034 
 
 Surface and Volume Properties
  Accessible surface: 687.361  Positive charged surface: 398.714  Negative charged surface: 288.648  Volume: 392.875
  Hydrophobic surface: 582.578  Hydrophilic surface: 104.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.