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AURORAFEINCHEMIE-ZINC02101355

 MMsINC code: MMs00449904
Type: Ionized
Formula: C22H30NO3+
SMILES:   O1C2C(CCC1(C#CC[NH+]1CCOCC1)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C22H29NO3/c1-21(2)18-9-11-22(3,10-6-12-23-13-15-24-16-14-23)26-20(18)17-7-4-5-8-19(17)25-21/h4-5,7-8,18,20H,9,11-16H2,1-3H3/p+1/t18-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -4.40386  SlogP: 2.09801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119039  Sterimol/B1: 2.11374  Sterimol/B2: 3.90289  Sterimol/B3: 6.65894
  Sterimol/B4: 6.98008  Sterimol/L: 16.3923 
 
 Surface and Volume Properties
  Accessible surface: 634.718  Positive charged surface: 482.748  Negative charged surface: 151.97  Volume: 372
  Hydrophobic surface: 523.711  Hydrophilic surface: 111.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00449903
AURORAFEINCHEMIE-ZINC02101355