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MMsINC code: MMs01045244

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

o1nc(c2c1cccc2)CC(=O)Nc1ccc(cc1)C[NH+]1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8253 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.17872	SlogP: 3.09017	Reactive groups: 0

Topological Properties
Globularity: 0.0559081	Sterimol/B1: 2.45178	Sterimol/B2: 3.84431	Sterimol/B3: 5.38357
Sterimol/B4: 5.99606	Sterimol/L: 20.3289

Surface and Volume Properties
Accessible surface: 666.013	Positive charged surface: 438.397	Negative charged surface: 223.538	Volume: 369.875
Hydrophobic surface: 562.839	Hydrophilic surface: 103.174

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:

MMs01045243
CHEMDIV-ZINC06837946