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NCID-ZINC04777544

 MMsINC code: MMs02404767
Type: Ionized
Formula: C21H28NO+
SMILES:   OC(C([NH+]1CCC(CC1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-16-13-14-22(17(2)15-16)20(18-9-5-3-6-10-18)21(23)19-11-7-4-8-12-19/h3-12,16-17,20-21,23H,13-15H2,1-2H3/p+1/t16-,17+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -4.39388  SlogP: 3.3556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232794  Sterimol/B1: 2.78742  Sterimol/B2: 4.32456  Sterimol/B3: 5.63694
  Sterimol/B4: 7.51175  Sterimol/L: 13.9429 
 
 Surface and Volume Properties
  Accessible surface: 570.254  Positive charged surface: 379.731  Negative charged surface: 190.523  Volume: 342.125
  Hydrophobic surface: 500.168  Hydrophilic surface: 70.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02404766
NCID-ZINC04777544