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MMsINC code: MMs00429563

Type: Ionized
Formula: C₁₇H₂₀N₅O₃+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1ccccc1NC(=O)c1nccnc1

InChI:

InChI=1/C17H19N5O3/c23-16(12-22-7-9-25-10-8-22)20-13-3-1-2-4-14(13)21-17(24)15-11-18-5-6-19-15/h1-6,11H,7-10,12H2,(H,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.848 kcal/mol

Physical Properties
Molecular Weight: 342.379 g/mol	logS: -1.35858	SlogP: -0.4175	Reactive groups: 0

Topological Properties
Globularity: 0.0473676	Sterimol/B1: 2.50146	Sterimol/B2: 3.68166	Sterimol/B3: 4.00625
Sterimol/B4: 11.0636	Sterimol/L: 15.9626

Surface and Volume Properties
Accessible surface: 607.838	Positive charged surface: 463.746	Negative charged surface: 144.092	Volume: 323.875
Hydrophobic surface: 470.033	Hydrophilic surface: 137.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00429562
ASINEX-ZINC05000504