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PEAKDALE-ZINC01495458

 MMsINC code: MMs02609369
Type: Neutral
Formula: C23H19ClN4O2
SMILES:   Clc1ccc(-n2ncc(c2)-c2ccccc2NC(=O)Nc2ccccc2OC)cc1
InChI:   InChI=1/C23H19ClN4O2/c1-30-22-9-5-4-8-21(22)27-23(29)26-20-7-3-2-6-19(20)16-14-25-28(15-16)18-12-10-17(24)11-13-18/h2-15H,1H3,(H2,26,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.884 g/mol  logS: -6.61701  SlogP: 5.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217471  Sterimol/B1: 2.26236  Sterimol/B2: 2.96157  Sterimol/B3: 3.28561
  Sterimol/B4: 11.1423  Sterimol/L: 19.9403 
 
 Surface and Volume Properties
  Accessible surface: 701.941  Positive charged surface: 384.539  Negative charged surface: 317.402  Volume: 387.625
  Hydrophobic surface: 628.216  Hydrophilic surface: 73.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.