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MMsINC code: MMs00926717

Type: Ionized
Formula: C₂₀H₂₆N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)Cn1cccc1C(=O)c1ccccc1

InChI:

InChI=1/C20H25N3O3/c24-19(21-9-5-10-22-12-14-26-15-13-22)16-23-11-4-8-18(23)20(25)17-6-2-1-3-7-17/h1-4,6-8,11H,5,9-10,12-16H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6577 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -2.48716	SlogP: 0.4069	Reactive groups: 0

Topological Properties
Globularity: 0.0672719	Sterimol/B1: 2.30242	Sterimol/B2: 3.53181	Sterimol/B3: 4.18722
Sterimol/B4: 9.2324	Sterimol/L: 17.6042

Surface and Volume Properties
Accessible surface: 651.876	Positive charged surface: 462.177	Negative charged surface: 189.699	Volume: 360.75
Hydrophobic surface: 544.771	Hydrophilic surface: 107.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00926716
CHEMDIV-ZINC04104140