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AURORAFEINCHEMIE-ZINC06779689

 MMsINC code: MMs00481368
Type: Neutral
Formula: C21H19ClN4O2
SMILES:   Clc1cc(ccc1)C1c2c(n(nc2C)C)NC(=O)C1NC(=O)c1ccccc1
InChI:   InChI=1/C21H19ClN4O2/c1-12-16-17(14-9-6-10-15(22)11-14)18(21(28)24-19(16)26(2)25-12)23-20(27)13-7-4-3-5-8-13/h3-11,17-18H,1-2H3,(H,23,27)(H,24,28)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.862 g/mol  logS: -5.04276  SlogP: 3.62372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216257  Sterimol/B1: 2.02357  Sterimol/B2: 5.03971  Sterimol/B3: 6.33877
  Sterimol/B4: 7.62614  Sterimol/L: 15.9689 
 
 Surface and Volume Properties
  Accessible surface: 640.575  Positive charged surface: 337.598  Negative charged surface: 302.977  Volume: 359.5
  Hydrophobic surface: 543.844  Hydrophilic surface: 96.731
 
 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.