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CHEMDIV-ZINC06737666

 MMsINC code: MMs01005911
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(OC)c(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)cc1C
InChI:   InChI=1/C23H21ClN4O2/c1-15-13-19(20(30-2)14-17(15)24)27-22(29)11-10-21-26-18-9-6-12-25-23(18)28(21)16-7-4-3-5-8-16/h3-9,12-14H,10-11H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.19171  SlogP: 4.96219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12786  Sterimol/B1: 2.8217  Sterimol/B2: 3.27201  Sterimol/B3: 6.75552
  Sterimol/B4: 8.35692  Sterimol/L: 19.1292 
 
 Surface and Volume Properties
  Accessible surface: 702.779  Positive charged surface: 443.207  Negative charged surface: 259.572  Volume: 394.5
  Hydrophobic surface: 628.51  Hydrophilic surface: 74.269
 
 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.