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MMsINC code: MMs00432988

Type: Ionized
Formula: C₁₇H₂₂N₃O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C17H21N3O4/c1-19-13-5-3-2-4-12(13)15(21)14(17(19)23)16(22)18-6-7-20-8-10-24-11-9-20/h2-5,21H,6-11H2,1H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3514 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -2.13042	SlogP: -1.0366	Reactive groups: 0

Topological Properties
Globularity: 0.0410739	Sterimol/B1: 2.2577	Sterimol/B2: 3.1777	Sterimol/B3: 3.77252
Sterimol/B4: 7.37158	Sterimol/L: 17.8881

Surface and Volume Properties
Accessible surface: 571.39	Positive charged surface: 441.238	Negative charged surface: 130.152	Volume: 315
Hydrophobic surface: 446.565	Hydrophilic surface: 124.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00432987
ASINEX-ZINC05003487