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FDA-ZINC08101172

 MMsINC code: MMs01727717
Type: Neutral
Formula: C23H33N2O2+
SMILES:   OC1[N+]2(C3C4C(CC2C2N(c5c(C2(C3)C4O)cccc5)C)C1CC)CCC
InChI:   InChI=1/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17+,18-,19-,20+,21+,22-,23+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.529 g/mol  logS: -3.08774  SlogP: 2.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243155  Sterimol/B1: 2.33477  Sterimol/B2: 3.22082  Sterimol/B3: 5.59734
  Sterimol/B4: 9.79057  Sterimol/L: 14.4766 
 
 Surface and Volume Properties
  Accessible surface: 591.299  Positive charged surface: 442.963  Negative charged surface: 148.335  Volume: 377.75
  Hydrophobic surface: 483.775  Hydrophilic surface: 107.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 10
 
 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: no related molecules available.