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PUBCHEM-ZINC05408311

 MMsINC code: MMs03258828
Type: Neutral
Formula: C21H23Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(C(C)C(=O)C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C21H23Cl2NO/c1-3-4-18-20(15-7-11-17(23)12-8-15)24-19(13(2)21(18)25)14-5-9-16(22)10-6-14/h5-13,18-20,24H,3-4H2,1-2H3/t13-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.327 g/mol  logS: -6.03987  SlogP: 6.1915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.476814  Sterimol/B1: 2.55099  Sterimol/B2: 3.73286  Sterimol/B3: 7.3382
  Sterimol/B4: 8.73731  Sterimol/L: 14.5214 
 
 Surface and Volume Properties
  Accessible surface: 604.908  Positive charged surface: 300.919  Negative charged surface: 303.989  Volume: 355.25
  Hydrophobic surface: 539.885  Hydrophilic surface: 65.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03258829
PUBCHEM-ZINC05408311