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PUBCHEM-ZINC05393274

 MMsINC code: MMs03256261
Type: Neutral
Formula: C18H22ClN3O
SMILES:   Clc1cc(NC(=O)Nc2ccc(N(CC)CC)cc2C)ccc1
InChI:   InChI=1/C18H22ClN3O/c1-4-22(5-2)16-9-10-17(13(3)11-16)21-18(23)20-15-8-6-7-14(19)12-15/h6-12H,4-5H2,1-3H3,(H2,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.847 g/mol  logS: -4.72864  SlogP: 5.13862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662751  Sterimol/B1: 2.13383  Sterimol/B2: 2.54985  Sterimol/B3: 6.19156
  Sterimol/B4: 7.48691  Sterimol/L: 16.7759 
 
 Surface and Volume Properties
  Accessible surface: 608.619  Positive charged surface: 362.872  Negative charged surface: 245.747  Volume: 326.25
  Hydrophobic surface: 498.357  Hydrophilic surface: 110.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.