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MMsINC code: MMs01843028

Type: Ionized
Formula: C₁₇H₂₂N₃O₃+

SMILES:

O(C)c1cc2c([nH]cc2C(=O)C(=O)N2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C17H21N3O3/c1-3-19-6-8-20(9-7-19)17(22)16(21)14-11-18-15-5-4-12(23-2)10-13(14)15/h4-5,10-11,18H,3,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3212 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -2.4462	SlogP: 0.1062	Reactive groups: 0

Topological Properties
Globularity: 0.0755145	Sterimol/B1: 2.40148	Sterimol/B2: 2.75646	Sterimol/B3: 4.83508
Sterimol/B4: 6.78483	Sterimol/L: 16.865

Surface and Volume Properties
Accessible surface: 584.441	Positive charged surface: 422.99	Negative charged surface: 155.836	Volume: 312
Hydrophobic surface: 429.009	Hydrophilic surface: 155.432

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:

MMs01843027
IBS-ZINC02360345