MMsINC Database Search


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MMsINC code: MMs00839832

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C22H25N3O/c1-4-19-16(2)22(18-12-8-9-13-20(18)23-19)24-21(26)15-25(3)14-17-10-6-5-7-11-17/h5-13H,4,14-15H2,1-3H3,(H,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1784 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -4.49254	SlogP: 3.02539	Reactive groups: 0

Topological Properties
Globularity: 0.0572404	Sterimol/B1: 2.53103	Sterimol/B2: 3.35895	Sterimol/B3: 4.99467
Sterimol/B4: 9.58616	Sterimol/L: 17.8993

Surface and Volume Properties
Accessible surface: 644.458	Positive charged surface: 425.675	Negative charged surface: 214.03	Volume: 369
Hydrophobic surface: 551.615	Hydrophilic surface: 92.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00839831
CHEMDIV-ZINC00207585