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PUBCHEM-ZINC03621362

 MMsINC code: MMs03024372
Type: Neutral
Formula: C21H24ClNO
SMILES:   Clc1ccc(cc1)C1(O)c2c(CC1C1CCN(CC1)C)cccc2
InChI:   InChI=1/C21H24ClNO/c1-23-12-10-15(11-13-23)20-14-16-4-2-3-5-19(16)21(20,24)17-6-8-18(22)9-7-17/h2-9,15,20,24H,10-14H2,1H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.882 g/mol  logS: -4.44489  SlogP: 4.40147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127095  Sterimol/B1: 3.71101  Sterimol/B2: 4.26076  Sterimol/B3: 5.34025
  Sterimol/B4: 7.70972  Sterimol/L: 14.7909 
 
 Surface and Volume Properties
  Accessible surface: 572.202  Positive charged surface: 375.154  Negative charged surface: 197.048  Volume: 338.875
  Hydrophobic surface: 545.017  Hydrophilic surface: 27.185
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03024373
PUBCHEM-ZINC03621362