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NCID-ZINC05807726

 MMsINC code: MMs02498019
Type: Neutral
Formula: C22H27NO2
SMILES:   OC1(CCN(CC1C(=O)c1ccc(cc1)C)CC)c1ccc(cc1)C
InChI:   InChI=1/C22H27NO2/c1-4-23-14-13-22(25,19-11-7-17(3)8-12-19)20(15-23)21(24)18-9-5-16(2)6-10-18/h5-12,20,25H,4,13-15H2,1-3H3/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.53518  SlogP: 4.02724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131525  Sterimol/B1: 2.89882  Sterimol/B2: 4.18536  Sterimol/B3: 4.57174
  Sterimol/B4: 6.09936  Sterimol/L: 15.0125 
 
 Surface and Volume Properties
  Accessible surface: 566.158  Positive charged surface: 396.327  Negative charged surface: 169.832  Volume: 352.875
  Hydrophobic surface: 504.041  Hydrophilic surface: 62.117
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02498020
NCID-ZINC05807726