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PUBCHEM-ZINC03702602

 MMsINC code: MMs03049512
Type: Neutral
Formula: C24H24ClNO2
SMILES:   Clc1ccc(cc1)COc1cc(ccc1)C1NCCc2c1ccc(OCC)c2
InChI:   InChI=1/C24H24ClNO2/c1-2-27-22-10-11-23-18(14-22)12-13-26-24(23)19-4-3-5-21(15-19)28-16-17-6-8-20(25)9-7-17/h3-11,14-15,24,26H,2,12-13,16H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.914 g/mol  logS: -6.00731  SlogP: 5.91467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667264  Sterimol/B1: 2.49931  Sterimol/B2: 4.284  Sterimol/B3: 4.65086
  Sterimol/B4: 10.5063  Sterimol/L: 18.7913 
 
 Surface and Volume Properties
  Accessible surface: 702.262  Positive charged surface: 426.978  Negative charged surface: 275.284  Volume: 382.75
  Hydrophobic surface: 640.274  Hydrophilic surface: 61.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03049513
PUBCHEM-ZINC03702602