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MMsINC code: MMs02023549

Type: Ionized
Formula: C₁₈H₂₄N₃O₂+

SMILES:

O=C(C(=O)NCCC[NH+]1CCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H23N3O2/c1-13-16(14-7-2-3-8-15(14)20-13)17(22)18(23)19-9-6-12-21-10-4-5-11-21/h2-3,7-8,20H,4-6,9-12H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2918 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -3.0933	SlogP: 0.84402	Reactive groups: 0

Topological Properties
Globularity: 0.0327297	Sterimol/B1: 2.33341	Sterimol/B2: 3.48382	Sterimol/B3: 3.70616
Sterimol/B4: 7.78351	Sterimol/L: 19.2105

Surface and Volume Properties
Accessible surface: 607.486	Positive charged surface: 424.603	Negative charged surface: 176.731	Volume: 321.25
Hydrophobic surface: 484.498	Hydrophilic surface: 122.988

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:

MMs02023548
IFLAB-ZINC04163780