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PUBCHEM-ZINC05497238

 MMsINC code: MMs03286792
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(=O)c1ccccc1)C1C2(CCC(C2(C)C)C1CN1CCCC1)C
InChI:   InChI=1/C22H31NO2/c1-21(2)18-11-12-22(21,3)19(17(18)15-23-13-7-8-14-23)25-20(24)16-9-5-4-6-10-16/h4-6,9-10,17-19H,7-8,11-15H2,1-3H3/t17-,18+,19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.89452  SlogP: 4.3801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222256  Sterimol/B1: 2.26722  Sterimol/B2: 4.24801  Sterimol/B3: 5.60202
  Sterimol/B4: 8.05224  Sterimol/L: 14.6737 
 
 Surface and Volume Properties
  Accessible surface: 604.806  Positive charged surface: 410.175  Negative charged surface: 194.631  Volume: 360.75
  Hydrophobic surface: 530.601  Hydrophilic surface: 74.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03286793
PUBCHEM-ZINC05497238