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CHEMDIV-ZINC06794716

 MMsINC code: MMs01024877
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccccc1-c1oc(nn1)-c1ccccc1CNc1ccc(cc1C)C
InChI:   InChI=1/C23H20ClN3O/c1-15-11-12-21(16(2)13-15)25-14-17-7-3-4-8-18(17)22-26-27-23(28-22)19-9-5-6-10-20(19)24/h3-13,25H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -8.97061  SlogP: 6.55234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102114  Sterimol/B1: 2.952  Sterimol/B2: 3.42888  Sterimol/B3: 5.05767
  Sterimol/B4: 10.9673  Sterimol/L: 16.1157 
 
 Surface and Volume Properties
  Accessible surface: 658.958  Positive charged surface: 355.34  Negative charged surface: 303.617  Volume: 375.75
  Hydrophobic surface: 612.705  Hydrophilic surface: 46.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.