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MMsINC code: MMs00986611

Type: Ionized
Formula: C₁₈H₂₆N₃O₃+

SMILES:

O(CCCC(=O)NCC[NH+](C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C18H25N3O3/c1-20(2)11-10-19-17(22)9-6-12-24-16-13-18(23)21(3)15-8-5-4-7-14(15)16/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2171 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -2.32537	SlogP: 0.0614	Reactive groups: 0

Topological Properties
Globularity: 0.0167903	Sterimol/B1: 3.15228	Sterimol/B2: 3.43847	Sterimol/B3: 3.51943
Sterimol/B4: 7.0173	Sterimol/L: 20.1591

Surface and Volume Properties
Accessible surface: 646.025	Positive charged surface: 511.311	Negative charged surface: 134.713	Volume: 341
Hydrophobic surface: 493.032	Hydrophilic surface: 152.993

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

search links for this molecule:

Parent related molecule:

MMs00986610
CHEMDIV-ZINC05067574