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MMsINC code: MMs00849264

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23N3O2/c1-26-18-6-4-5-16(13-18)21(25)24-11-9-23(10-12-24)15-17-14-22-20-8-3-2-7-19(17)20/h2-8,13-14,22H,9-12,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5133 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -3.55554	SlogP: 1.9838	Reactive groups: 0

Topological Properties
Globularity: 0.0526244	Sterimol/B1: 2.66262	Sterimol/B2: 3.60182	Sterimol/B3: 3.83584
Sterimol/B4: 7.11793	Sterimol/L: 18.0065

Surface and Volume Properties
Accessible surface: 633.55	Positive charged surface: 442.088	Negative charged surface: 187.204	Volume: 355.75
Hydrophobic surface: 532.356	Hydrophilic surface: 101.194

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:

MMs00849263
CHEMDIV-ZINC00300439