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CHEMDIV-ZINC05026788

 MMsINC code: MMs00980027
Type: Neutral
Formula: C20H24ClN5O3
SMILES:   Clc1ccccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C20H24ClN5O3/c1-12-9-25(10-13(2)29-12)19-22-17-16(23(19)3)18(27)26(20(28)24(17)4)11-14-7-5-6-8-15(14)21/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.897 g/mol  logS: -4.66557  SlogP: 3.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100075  Sterimol/B1: 2.25111  Sterimol/B2: 5.15229  Sterimol/B3: 5.24153
  Sterimol/B4: 6.10392  Sterimol/L: 16.7301 
 
 Surface and Volume Properties
  Accessible surface: 646.408  Positive charged surface: 458.668  Negative charged surface: 187.74  Volume: 378.75
  Hydrophobic surface: 517.125  Hydrophilic surface: 129.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.