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CHEMBRIDGE-ZINC04038362

 MMsINC code: MMs00760350
Type: Neutral
Formula: C24H33NO2
SMILES:   O1CCC(CC1C(C)C)(CCNCc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-19(2)23-17-24(14-16-27-23,21-7-5-4-6-8-21)13-15-25-18-20-9-11-22(26-3)12-10-20/h4-12,19,23,25H,13-18H2,1-3H3/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.38179  SlogP: 5.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998646  Sterimol/B1: 2.14287  Sterimol/B2: 4.08212  Sterimol/B3: 4.9725
  Sterimol/B4: 11.0939  Sterimol/L: 18.0651 
 
 Surface and Volume Properties
  Accessible surface: 689.632  Positive charged surface: 493.64  Negative charged surface: 195.992  Volume: 393.625
  Hydrophobic surface: 618.412  Hydrophilic surface: 71.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00760351
CHEMBRIDGE-ZINC04038362