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PUBCHEM-ZINC03036178

 MMsINC code: MMs02983907
Type: Neutral
Formula: C22H31ClN2O2
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1C)C1CCCC1
InChI:   InChI=1/C22H31ClN2O2/c1-16-9-5-8-14-19(16)21(22(27)24-17-10-3-2-4-11-17)25(20(26)15-23)18-12-6-7-13-18/h5,8-9,14,17-18,21H,2-4,6-7,10-13,15H2,1H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.955 g/mol  logS: -5.26385  SlogP: 4.59052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201444  Sterimol/B1: 3.84533  Sterimol/B2: 4.58982  Sterimol/B3: 6.34969
  Sterimol/B4: 7.14019  Sterimol/L: 15.3409 
 
 Surface and Volume Properties
  Accessible surface: 638.606  Positive charged surface: 419.629  Negative charged surface: 218.977  Volume: 389.5
  Hydrophobic surface: 543.409  Hydrophilic surface: 95.197
 
 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: no related molecules available.