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MMsINC code: MMs00388238

Type: Ionized
Formula: C₁₉H₂₆N₃O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C1=CNc2c(cc(OCC)cc2)C1=O

InChI:

InChI=1/C19H25N3O4/c1-2-26-14-4-5-17-15(12-14)18(23)16(13-21-17)19(24)20-6-3-7-22-8-10-25-11-9-22/h4-5,12-13H,2-3,6-11H2,1H3,(H,20,24)(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0525 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -2.83416	SlogP: -0.0012	Reactive groups: 1

Topological Properties
Globularity: 0.0438167	Sterimol/B1: 2.2299	Sterimol/B2: 4.0939	Sterimol/B3: 4.22206
Sterimol/B4: 8.14403	Sterimol/L: 20.7945

Surface and Volume Properties
Accessible surface: 657.108	Positive charged surface: 504.592	Negative charged surface: 152.516	Volume: 353.625
Hydrophobic surface: 498.069	Hydrophilic surface: 159.039

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:

MMs00388237
ASINEX-ZINC04861574