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MMsINC code: MMs02023380

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O=C(C(=O)NCCC[NH+]1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H23N3O2/c22-17(15-13-20-16-8-3-2-7-14(15)16)18(23)19-9-6-12-21-10-4-1-5-11-21/h2-3,7-8,13,20H,1,4-6,9-12H2,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3636 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -2.98168	SlogP: 0.9257	Reactive groups: 0

Topological Properties
Globularity: 0.053782	Sterimol/B1: 2.31697	Sterimol/B2: 3.55617	Sterimol/B3: 4.93867
Sterimol/B4: 5.33311	Sterimol/L: 19.5395

Surface and Volume Properties
Accessible surface: 608.464	Positive charged surface: 429.172	Negative charged surface: 173.454	Volume: 318.75
Hydrophobic surface: 464.35	Hydrophilic surface: 144.114

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

search links for this molecule:

Parent related molecule:

MMs02023379
IFLAB-ZINC04163315