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CHEMDIV-ZINC04921086

 MMsINC code: MMs00967779
Type: Neutral
Formula: C22H26ClN3O
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(N(CC)CC)cc2)ccc1
InChI:   InChI=1/C22H26ClN3O/c1-3-24(4-2)18-12-10-16(11-13-18)21-25-14-6-9-20(25)22(27)26(21)19-8-5-7-17(23)15-19/h5,7-8,10-13,15,20-21H,3-4,6,9,14H2,1-2H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.923 g/mol  logS: -5.04484  SlogP: 4.7915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101293  Sterimol/B1: 2.87461  Sterimol/B2: 3.24597  Sterimol/B3: 5.25703
  Sterimol/B4: 9.1299  Sterimol/L: 14.0116 
 
 Surface and Volume Properties
  Accessible surface: 634.154  Positive charged surface: 386.793  Negative charged surface: 247.361  Volume: 375
  Hydrophobic surface: 548.91  Hydrophilic surface: 85.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.