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IBS-ZINC02202116

 MMsINC code: MMs01800987
Type: Neutral
Formula: C24H33N2+
SMILES:   [nH+]1c2c(n(CC(CC)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C24H32N2/c1-6-18(4)16-26-23-10-8-7-9-22(23)25-24(26)19(5)21-13-11-20(12-14-21)15-17(2)3/h7-14,17-19H,6,15-16H2,1-5H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.542 g/mol  logS: -6.77627  SlogP: 6.11817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174995  Sterimol/B1: 2.33516  Sterimol/B2: 2.95758  Sterimol/B3: 6.54633
  Sterimol/B4: 10.8426  Sterimol/L: 15.7893 
 
 Surface and Volume Properties
  Accessible surface: 669.083  Positive charged surface: 457.539  Negative charged surface: 211.544  Volume: 397.875
  Hydrophobic surface: 554.061  Hydrophilic surface: 115.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01800988
IBS-ZINC02202116