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MMsINC code: MMs00908776

Type: Ionized
Formula: C₂₂H₂₈N₃O₂+

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)NCCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C22H27N3O2/c1-24(17-18-8-3-2-4-9-18)14-7-13-23-22(27)19-10-5-11-20(16-19)25-15-6-12-21(25)26/h2-5,8-11,16H,6-7,12-15,17H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7614 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -3.70281	SlogP: 1.9146	Reactive groups: 0

Topological Properties
Globularity: 0.052783	Sterimol/B1: 3.29517	Sterimol/B2: 4.03557	Sterimol/B3: 4.25592
Sterimol/B4: 6.41045	Sterimol/L: 21.329

Surface and Volume Properties
Accessible surface: 697.029	Positive charged surface: 486.808	Negative charged surface: 210.221	Volume: 383.5
Hydrophobic surface: 582.461	Hydrophilic surface: 114.568

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

search links for this molecule:

Parent related molecule:

MMs00908775
CHEMDIV-ZINC03055613