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AURORAFEINCHEMIE-ZINC01902140

 MMsINC code: MMs00449242
Type: Neutral
Formula: C24H32ClNO
SMILES:   Clc1ccc(cc1)C(NCCC1(CC(OCC1)(C)C)c1ccc(cc1)C)C
InChI:   InChI=1/C24H32ClNO/c1-18-5-9-21(10-6-18)24(14-16-27-23(3,4)17-24)13-15-26-19(2)20-7-11-22(25)12-8-20/h5-12,19,26H,13-17H2,1-4H3/t19-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.979 g/mol  logS: -5.7905  SlogP: 6.31162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177535  Sterimol/B1: 2.14003  Sterimol/B2: 3.70922  Sterimol/B3: 4.56175
  Sterimol/B4: 11.1745  Sterimol/L: 16.0012 
 
 Surface and Volume Properties
  Accessible surface: 668.122  Positive charged surface: 397.373  Negative charged surface: 270.749  Volume: 397.375
  Hydrophobic surface: 607.966  Hydrophilic surface: 60.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00449243
AURORAFEINCHEMIE-ZINC01902140