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CHEMDIV-ZINC06797583

 MMsINC code: MMs01026069
Type: Neutral
Formula: C21H19ClN4O3
SMILES:   Clc1cc(NC(=O)CCCN2c3ncccc3-n3c(ccc3)C2=O)ccc1OC
InChI:   InChI=1/C21H19ClN4O3/c1-29-18-9-8-14(13-15(18)22)24-19(27)7-4-12-26-20-16(5-2-10-23-20)25-11-3-6-17(25)21(26)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.861 g/mol  logS: -3.8353  SlogP: 3.9134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770908  Sterimol/B1: 2.91395  Sterimol/B2: 3.12635  Sterimol/B3: 5.63532
  Sterimol/B4: 7.22434  Sterimol/L: 18.6803 
 
 Surface and Volume Properties
  Accessible surface: 675.375  Positive charged surface: 404.143  Negative charged surface: 271.232  Volume: 370.875
  Hydrophobic surface: 557.401  Hydrophilic surface: 117.974
 
 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.