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CHEMBRIDGE-ZINC04998505

 MMsINC code: MMs00824870
Type: Neutral
Formula: C20H24ClN3O2
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)Nc2ccc(OC)cc2)c(cc1)C
InChI:   InChI=1/C20H24ClN3O2/c1-15-3-4-16(21)13-19(15)24-11-9-23(10-12-24)14-20(25)22-17-5-7-18(26-2)8-6-17/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.884 g/mol  logS: -4.30059  SlogP: 3.41772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499342  Sterimol/B1: 2.36941  Sterimol/B2: 3.09449  Sterimol/B3: 5.41707
  Sterimol/B4: 7.30588  Sterimol/L: 18.9578 
 
 Surface and Volume Properties
  Accessible surface: 651.721  Positive charged surface: 432.828  Negative charged surface: 218.893  Volume: 359.5
  Hydrophobic surface: 593.201  Hydrophilic surface: 58.52
 
 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


MMs00824871
CHEMBRIDGE-ZINC04998505