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MMsINC code: MMs01794866

Type: Ionized
Formula: C₁₇H₂₄N₃O₃+

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)C[NH2+]CCO)C

InChI:

InChI=1/C17H23N3O3/c1-19-8-6-14-13-4-2-3-5-15(13)20(16(14)17(19)23)11-12(22)10-18-7-9-21/h2-5,12,18,21-22H,6-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3869 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -1.28319	SlogP: -0.54763	Reactive groups: 0

Topological Properties
Globularity: 0.0566607	Sterimol/B1: 1.969	Sterimol/B2: 3.41739	Sterimol/B3: 3.44995
Sterimol/B4: 10.8135	Sterimol/L: 14.9609

Surface and Volume Properties
Accessible surface: 575.224	Positive charged surface: 456.337	Negative charged surface: 113.115	Volume: 311.25
Hydrophobic surface: 462.549	Hydrophilic surface: 112.675

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

search links for this molecule:

Parent related molecule:

MMs01794865
IBS-ZINC02140689