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MMsINC code: MMs01928788

Type: Ionized
Formula: C₁₇H₂₃N₂O₃+

SMILES:

O1CCOC12CC[NH+](CC2)CC(O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N2O3/c20-16(14-11-18-15-4-2-1-3-13(14)15)12-19-7-5-17(6-8-19)21-9-10-22-17/h1-4,11,16,18,20H,5-10,12H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6791 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -2.36176	SlogP: 0.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0568866	Sterimol/B1: 2.56808	Sterimol/B2: 3.16458	Sterimol/B3: 3.83633
Sterimol/B4: 6.62168	Sterimol/L: 17.3073

Surface and Volume Properties
Accessible surface: 552.509	Positive charged surface: 414.709	Negative charged surface: 132.986	Volume: 300.125
Hydrophobic surface: 443.356	Hydrophilic surface: 109.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01928787
IBS-ZINC05196921