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CHEMBRIDGE-ZINC02879790

 MMsINC code: MMs00733141
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1ccc(cc1)CC(=O)NCC(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H24ClN3O2/c22-19-8-6-17(7-9-19)14-20(26)23-15-21(27)25-12-10-24(11-13-25)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.20798  SlogP: 2.60947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424519  Sterimol/B1: 2.56957  Sterimol/B2: 2.96545  Sterimol/B3: 4.27528
  Sterimol/B4: 8.01087  Sterimol/L: 20.482 
 
 Surface and Volume Properties
  Accessible surface: 686.336  Positive charged surface: 425.29  Negative charged surface: 261.046  Volume: 372.25
  Hydrophobic surface: 601.556  Hydrophilic surface: 84.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00733142
CHEMBRIDGE-ZINC02879790