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MMsINC code: MMs01710821

Type: Neutral
Formula: C₂₀H₂₄N₃O₃+

SMILES:

O(C)c1ccc(cc1CC(=O)N1CCN(CC1)c1[nH+]cccc1)C(=O)C

InChI:

InChI=1/C20H23N3O3/c1-15(24)16-6-7-18(26-2)17(13-16)14-20(25)23-11-9-22(10-12-23)19-5-3-4-8-21-19/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.489 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -2.74846	SlogP: 1.60317	Reactive groups: 0

Topological Properties
Globularity: 0.0503232	Sterimol/B1: 3.43012	Sterimol/B2: 3.63353	Sterimol/B3: 3.83694
Sterimol/B4: 6.48624	Sterimol/L: 20.0111

Surface and Volume Properties
Accessible surface: 637.891	Positive charged surface: 470.661	Negative charged surface: 167.231	Volume: 353.75
Hydrophobic surface: 517.242	Hydrophilic surface: 120.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01710822
ENAMINE-ZINC06882206