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MMsINC code: MMs01959201

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(CC)c1cc(ccc1OCCC)C(C[NH3+])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H26N2O2/c1-3-11-25-20-10-9-15(12-21(20)24-4-2)17(13-22)18-14-23-19-8-6-5-7-16(18)19/h5-10,12,14,17,23H,3-4,11,13,22H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0804 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.97619	SlogP: 3.7292	Reactive groups: 0

Topological Properties
Globularity: 0.283304	Sterimol/B1: 3.17172	Sterimol/B2: 3.44063	Sterimol/B3: 7.33758
Sterimol/B4: 8.23924	Sterimol/L: 15.6192

Surface and Volume Properties
Accessible surface: 656.39	Positive charged surface: 481.917	Negative charged surface: 170.56	Volume: 359.375
Hydrophobic surface: 496.608	Hydrophilic surface: 159.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01959200
IBS-ZINC06645703