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AURORAFEINCHEMIE-ZINC06779687

 MMsINC code: MMs00481367
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)NC1C(c2c(n(nc2C)C)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C22H21ClN4O2/c1-12-4-6-14(7-5-12)18-17-13(2)26-27(3)20(17)25-22(29)19(18)24-21(28)15-8-10-16(23)11-9-15/h4-11,18-19H,1-3H3,(H,24,28)(H,25,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -5.51668  SlogP: 3.93214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173556  Sterimol/B1: 2.42  Sterimol/B2: 4.41689  Sterimol/B3: 5.14726
  Sterimol/B4: 8.87236  Sterimol/L: 18.5888 
 
 Surface and Volume Properties
  Accessible surface: 674.586  Positive charged surface: 366.935  Negative charged surface: 307.651  Volume: 379.5
  Hydrophobic surface: 576.406  Hydrophilic surface: 98.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.