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MMsINC code: MMs03336271

Type: Neutral
Formula: C₂₂H₃₀N₃O₂+

SMILES:

O(C)c1cc(ccc1OC)Cc1[n+](c2c([nH]1)cccc2)CCN(CC)CC

InChI:

InChI=1/C22H29N3O2/c1-5-24(6-2)13-14-25-19-10-8-7-9-18(19)23-22(25)16-17-11-12-20(26-3)21(15-17)27-4/h7-12,15H,5-6,13-14,16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.009 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -3.96202	SlogP: 3.67157	Reactive groups: 0

Topological Properties
Globularity: 0.191986	Sterimol/B1: 3.0277	Sterimol/B2: 3.3095	Sterimol/B3: 6.20266
Sterimol/B4: 10.1526	Sterimol/L: 15.2285

Surface and Volume Properties
Accessible surface: 674.392	Positive charged surface: 511.375	Negative charged surface: 163.016	Volume: 385.875
Hydrophobic surface: 576.72	Hydrophilic surface: 97.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs03336272
PUBCHEM-ZINC05650101