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CHEMDIV-ZINC06877304

 MMsINC code: MMs01052565
Type: Neutral
Formula: C22H26ClN3O
SMILES:   Clc1ccccc1NC(=O)N1CCC(CC1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C22H26ClN3O/c23-20-7-3-4-8-21(20)24-22(27)26-13-9-17(10-14-26)15-25-12-11-18-5-1-2-6-19(18)16-25/h1-8,17H,9-16H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.923 g/mol  logS: -4.53486  SlogP: 4.90857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737746  Sterimol/B1: 3.2349  Sterimol/B2: 3.58777  Sterimol/B3: 5.24652
  Sterimol/B4: 6.91687  Sterimol/L: 19.5642 
 
 Surface and Volume Properties
  Accessible surface: 655.018  Positive charged surface: 417.04  Negative charged surface: 237.978  Volume: 374.875
  Hydrophobic surface: 623.791  Hydrophilic surface: 31.227
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01052566
CHEMDIV-ZINC06877304