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MMsINC code: MMs03405123

Type: Ionized
Formula: C₂₀H₂₉N₂O₂+

SMILES:

O(CC)C(=O)NCC(CC[NH+](C)C)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H28N2O2/c1-5-24-19(23)21-15-20(2,13-14-22(3)4)18-12-8-10-16-9-6-7-11-17(16)18/h6-12H,5,13-15H2,1-4H3,(H,21,23)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.521 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.02599	SlogP: 2.3782	Reactive groups: 0

Topological Properties
Globularity: 0.182294	Sterimol/B1: 3.06264	Sterimol/B2: 4.32158	Sterimol/B3: 5.72402
Sterimol/B4: 7.05633	Sterimol/L: 16.7184

Surface and Volume Properties
Accessible surface: 607.987	Positive charged surface: 450.312	Negative charged surface: 150.145	Volume: 355.875
Hydrophobic surface: 496.973	Hydrophilic surface: 111.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03405122
PUBCHEM-ZINC05830262