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CHEMDIV-ZINC06797566

 MMsINC code: MMs01026056
Type: Neutral
Formula: C21H19ClN4O3
SMILES:   Clc1cc(NC(=O)CCCN2c3ncccc3-n3c(ccc3)C2=O)c(OC)cc1
InChI:   InChI=1/C21H19ClN4O3/c1-29-18-9-8-14(22)13-15(18)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)=71.2282 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: 0.0657975  Sterimol/B1: 3.29767  Sterimol/B2: 3.80851  Sterimol/B3: 5.36947
  Sterimol/B4: 7.2865  Sterimol/L: 18.3636 
 
 Surface and Volume Properties
  Accessible surface: 677.157  Positive charged surface: 403.721  Negative charged surface: 273.436  Volume: 369
  Hydrophobic surface: 565.388  Hydrophilic surface: 111.769
 
 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.