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MMsINC code: MMs01859370

Type: Ionized
Formula: C₁₇H₂₆N₃O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H25N3O4/c1-23-16(21)15(13-14-5-3-2-4-6-14)19-17(22)18-7-8-20-9-11-24-12-10-20/h2-6,15H,7-13H2,1H3,(H2,18,19,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5719 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -2.00685	SlogP: -1.01503	Reactive groups: 1

Topological Properties
Globularity: 0.0728127	Sterimol/B1: 1.98962	Sterimol/B2: 3.37471	Sterimol/B3: 4.30831
Sterimol/B4: 10.4555	Sterimol/L: 16.1984

Surface and Volume Properties
Accessible surface: 642.996	Positive charged surface: 486.916	Negative charged surface: 156.08	Volume: 336.125
Hydrophobic surface: 517.567	Hydrophilic surface: 125.429

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:

MMs01859369
IBS-ZINC02423733