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PUBCHEM-ZINC02928681

 MMsINC code: MMs02961134
Type: Neutral
Formula: C24H28ClNO
SMILES:   Clc1ccc(cc1)C(NC(CC(C)(C)c1oc(cc1)C)C)c1ccccc1
InChI:   InChI=1/C24H28ClNO/c1-17(16-24(3,4)22-15-10-18(2)27-22)26-23(19-8-6-5-7-9-19)20-11-13-21(25)14-12-20/h5-15,17,23,26H,16H2,1-4H3/t17-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.947 g/mol  logS: -6.45442  SlogP: 6.77232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139904  Sterimol/B1: 3.29456  Sterimol/B2: 4.44126  Sterimol/B3: 5.01061
  Sterimol/B4: 8.49978  Sterimol/L: 16.5974 
 
 Surface and Volume Properties
  Accessible surface: 653.237  Positive charged surface: 365.696  Negative charged surface: 287.542  Volume: 392.125
  Hydrophobic surface: 611.464  Hydrophilic surface: 41.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02961135
PUBCHEM-ZINC02928681