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PUBCHEM-ZINC05408281

 MMsINC code: MMs03258760
Type: Neutral
Formula: C21H25Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(C(C)C(O)(CC)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C21H25Cl2NO/c1-4-21(25)13(2)19(15-5-9-17(22)10-6-15)24-20(14(21)3)16-7-11-18(23)12-8-16/h5-14,19-20,24-25H,4H2,1-3H3/t13-,14-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.343 g/mol  logS: -5.64422  SlogP: 5.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244202  Sterimol/B1: 2.37856  Sterimol/B2: 3.00741  Sterimol/B3: 5.28091
  Sterimol/B4: 9.52826  Sterimol/L: 14.79 
 
 Surface and Volume Properties
  Accessible surface: 581.398  Positive charged surface: 278.006  Negative charged surface: 303.392  Volume: 356
  Hydrophobic surface: 509.348  Hydrophilic surface: 72.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03258761
PUBCHEM-ZINC05408281