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AURORAFEINCHEMIE-ZINC02478709

 MMsINC code: MMs00453605
Type: Neutral
Formula: C22H29NO2
SMILES:   O1CCC(CC1(C)C)(CCNCc1ccc(O)cc1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-21(2)17-22(13-15-25-21,19-6-4-3-5-7-19)12-14-23-16-18-8-10-20(24)11-9-18/h3-11,23-24H,12-17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -3.89313  SlogP: 4.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132838  Sterimol/B1: 3.40574  Sterimol/B2: 4.0387  Sterimol/B3: 4.36969
  Sterimol/B4: 8.86913  Sterimol/L: 15.4127 
 
 Surface and Volume Properties
  Accessible surface: 615.255  Positive charged surface: 412.002  Negative charged surface: 203.253  Volume: 354.375
  Hydrophobic surface: 506.126  Hydrophilic surface: 109.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00453606
AURORAFEINCHEMIE-ZINC02478709