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AURORAFEINCHEMIE-ZINC03999140

 MMsINC code: MMs00459977
Type: Neutral
Formula: C22H29N2O2+
SMILES:   O(C(=O)C1C23Nc4c(C25C2[N+](CC5)(CCCC2(C1)CC3)C)cccc4)C
InChI:   InChI=1/C22H29N2O2/c1-24-12-5-8-20-9-10-22(16(14-20)18(25)26-2)21(11-13-24,19(20)24)15-6-3-4-7-17(15)23-22/h3-4,6-7,16,19,23H,5,8-14H2,1-2H3/q+1/t16-,19-,20-,21-,22-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=263.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -2.80336  SlogP: 3.0745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316046  Sterimol/B1: 2.16914  Sterimol/B2: 2.87888  Sterimol/B3: 5.77208
  Sterimol/B4: 9.60237  Sterimol/L: 12.9643 
 
 Surface and Volume Properties
  Accessible surface: 534.585  Positive charged surface: 419.819  Negative charged surface: 114.766  Volume: 340.75
  Hydrophobic surface: 462.252  Hydrophilic surface: 72.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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.