MMsINC Database Search


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MMsINC code: MMs02166610

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6385 kcal/mol

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

Topological Properties
Globularity: 0.0550044	Sterimol/B1: 3.70205	Sterimol/B2: 3.85559	Sterimol/B3: 4.91286
Sterimol/B4: 5.40988	Sterimol/L: 21.5346

Surface and Volume Properties
Accessible surface: 677.661	Positive charged surface: 463.64	Negative charged surface: 208.22	Volume: 371.625
Hydrophobic surface: 582.535	Hydrophilic surface: 95.126

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

search links for this molecule:

Parent related molecule:

MMs02166609
MAYBRIDGE-ZINC04324494