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CHEMDIV-ZINC06800244

 MMsINC code: MMs01028752
Type: Neutral
Formula: C23H23ClN4O
SMILES:   Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CCN(CC1)CC
InChI:   InChI=1/C23H23ClN4O/c1-2-27-10-12-28(13-11-27)23-25-21(16-6-5-7-17(24)14-16)19-15-29-20-9-4-3-8-18(20)22(19)26-23/h3-9,14H,2,10-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.917 g/mol  logS: -6.88826  SlogP: 4.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518136  Sterimol/B1: 2.39147  Sterimol/B2: 4.72594  Sterimol/B3: 6.87108
  Sterimol/B4: 8.59015  Sterimol/L: 16.3138 
 
 Surface and Volume Properties
  Accessible surface: 669.271  Positive charged surface: 418.391  Negative charged surface: 244.202  Volume: 386
  Hydrophobic surface: 584.76  Hydrophilic surface: 84.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs01028753
CHEMDIV-ZINC06800244