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CHEMDIV-ZINC06877382

 MMsINC code: MMs01052721
Type: Neutral
Formula: C22H26ClN3O
SMILES:   Clc1ccc(NC(=O)N2CC(CCC2)CN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C22H26ClN3O/c23-20-7-9-21(10-8-20)24-22(27)26-12-3-4-17(15-26)14-25-13-11-18-5-1-2-6-19(18)16-25/h1-2,5-10,17H,3-4,11-16H2,(H,24,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3033 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: 0.0659212  Sterimol/B1: 2.91059  Sterimol/B2: 3.33068  Sterimol/B3: 4.94306
  Sterimol/B4: 6.55144  Sterimol/L: 20.1483 
 
 Surface and Volume Properties
  Accessible surface: 664.882  Positive charged surface: 415.974  Negative charged surface: 248.908  Volume: 371.875
  Hydrophobic surface: 630.337  Hydrophilic surface: 34.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01052722
CHEMDIV-ZINC06877382