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MMsINC code: MMs01938876

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(C)c1c2cc([nH]c2ccc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-27-21-9-5-8-19-18(21)14-20(24-19)22(26)23-17-10-12-25(13-11-17)15-16-6-3-2-4-7-16/h2-9,14,17,24H,10-13,15H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9423 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -4.21799	SlogP: 2.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0559905	Sterimol/B1: 2.44286	Sterimol/B2: 3.6191	Sterimol/B3: 4.93696
Sterimol/B4: 6.54821	Sterimol/L: 19.8779

Surface and Volume Properties
Accessible surface: 673.527	Positive charged surface: 464.054	Negative charged surface: 204.307	Volume: 370.625
Hydrophobic surface: 581.741	Hydrophilic surface: 91.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01938875
IBS-ZINC05322935