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ASINEX-ZINC04859356

 MMsINC code: MMs00386631
Type: Neutral
Formula: C20H21ClN4O2
SMILES:   Clc1cc(NC(=O)Cn2c3c(nc2C)cccc3)c(N2CCOCC2)cc1
InChI:   InChI=1/C20H21ClN4O2/c1-14-22-16-4-2-3-5-19(16)25(14)13-20(26)23-17-12-15(21)6-7-18(17)24-8-10-27-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.867 g/mol  logS: -4.64049  SlogP: 3.73982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148904  Sterimol/B1: 2.19808  Sterimol/B2: 4.16091  Sterimol/B3: 6.88313
  Sterimol/B4: 7.24285  Sterimol/L: 15.6737 
 
 Surface and Volume Properties
  Accessible surface: 640.242  Positive charged surface: 395.83  Negative charged surface: 244.411  Volume: 356.5
  Hydrophobic surface: 568.517  Hydrophilic surface: 71.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.