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MMsINC code: MMs00260082

Type: Ionized
Formula: C₁₇H₂₂N₃O₃+

SMILES:

O=C1NCC[NH+](Cc2c3c([nH]c2)cccc3)C1CC(OCC)=O

InChI:

InChI=1/C17H21N3O3/c1-2-23-16(21)9-15-17(22)18-7-8-20(15)11-12-10-19-14-6-4-3-5-13(12)14/h3-6,10,15,19H,2,7-9,11H2,1H3,(H,18,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6146 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -2.46055	SlogP: 0.2708	Reactive groups: 1

Topological Properties
Globularity: 0.15007	Sterimol/B1: 2.83077	Sterimol/B2: 3.6586	Sterimol/B3: 4.07316
Sterimol/B4: 7.8417	Sterimol/L: 14.0914

Surface and Volume Properties
Accessible surface: 554.177	Positive charged surface: 385.71	Negative charged surface: 164.679	Volume: 309.375
Hydrophobic surface: 399.863	Hydrophilic surface: 154.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00260081
ASINEX-ZINC01926665