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MMsINC code: MMs02200427

Type: Neutral
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O=C(N)c1cc[n+](cc1)CC(=O)N(CCCC)CCCC

InChI:

InChI=1/C16H25N3O2/c1-3-5-9-19(10-6-4-2)15(20)13-18-11-7-14(8-12-18)16(17)21/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H-,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4026 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.40346	SlogP: 1.7682	Reactive groups: 0

Topological Properties
Globularity: 0.0792121	Sterimol/B1: 2.30367	Sterimol/B2: 2.91323	Sterimol/B3: 3.94977
Sterimol/B4: 11.1076	Sterimol/L: 15.3289

Surface and Volume Properties
Accessible surface: 593.931	Positive charged surface: 435.639	Negative charged surface: 158.293	Volume: 307.125
Hydrophobic surface: 393.625	Hydrophilic surface: 200.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.