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PUBCHEM-ZINC01852418

 MMsINC code: MMs02826387
Type: Neutral
Formula: C21H23ClN2O3
SMILES:   Clc1cc2C3N(CCc4cc(OC)c(OC)cc34)C(CC)C(=O)Nc2cc1
InChI:   InChI=1/C21H23ClN2O3/c1-4-17-21(25)23-16-6-5-13(22)10-15(16)20-14-11-19(27-3)18(26-2)9-12(14)7-8-24(17)20/h5-6,9-11,17,20H,4,7-8H2,1-3H3,(H,23,25)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.879 g/mol  logS: -4.92306  SlogP: 4.13087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154456  Sterimol/B1: 2.59101  Sterimol/B2: 3.89999  Sterimol/B3: 4.7193
  Sterimol/B4: 8.51299  Sterimol/L: 14.2365 
 
 Surface and Volume Properties
  Accessible surface: 592.759  Positive charged surface: 395.44  Negative charged surface: 197.318  Volume: 354.375
  Hydrophobic surface: 510.779  Hydrophilic surface: 81.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02826388
PUBCHEM-ZINC01852418