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MMsINC code: MMs01936244

Type: Ionized
Formula: C₁₆H₂₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C16H21N3O2/c20-16(14-4-1-3-13-5-7-17-15(13)14)18-6-2-8-19-9-11-21-12-10-19/h1,3-5,7,17H,2,6,8-12H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3658 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -2.18766	SlogP: 0.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0750347	Sterimol/B1: 2.3328	Sterimol/B2: 2.405	Sterimol/B3: 5.24017
Sterimol/B4: 6.38176	Sterimol/L: 17.2536

Surface and Volume Properties
Accessible surface: 559.286	Positive charged surface: 412.611	Negative charged surface: 141.255	Volume: 292.25
Hydrophobic surface: 440.202	Hydrophilic surface: 119.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01936243
IBS-ZINC05270350