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CHEMDIV-ZINC04917766

 MMsINC code: MMs00966718
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1cc(ccc1)Cn1c2c(C=NN(CC(=O)NC(CC)C)C2=O)c2c1cccc2
InChI:   InChI=1/C23H23ClN4O2/c1-3-15(2)26-21(29)14-28-23(30)22-19(12-25-28)18-9-4-5-10-20(18)27(22)13-16-7-6-8-17(24)11-16/h4-12,15H,3,13-14H2,1-2H3,(H,26,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -5.65444  SlogP: 4.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700631  Sterimol/B1: 2.68591  Sterimol/B2: 4.89263  Sterimol/B3: 5.16881
  Sterimol/B4: 7.80621  Sterimol/L: 16.6036 
 
 Surface and Volume Properties
  Accessible surface: 693.847  Positive charged surface: 396.069  Negative charged surface: 292.77  Volume: 399.625
  Hydrophobic surface: 548.126  Hydrophilic surface: 145.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.