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MMsINC code: MMs01833407

Type: Ionized
Formula: C₂₀H₂₁N₂O₃+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCCCC2)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C20H20N2O3/c23-17-7-6-15-19(24)18(11-14-5-4-8-21-12-14)25-20(15)16(17)13-22-9-2-1-3-10-22/h4-8,11-12,23H,1-3,9-10,13H2/p+1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7238 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -3.52961	SlogP: 2.2386	Reactive groups: 1

Topological Properties
Globularity: 0.0638118	Sterimol/B1: 3.23812	Sterimol/B2: 3.95546	Sterimol/B3: 4.43626
Sterimol/B4: 6.4995	Sterimol/L: 16.9212

Surface and Volume Properties
Accessible surface: 594.973	Positive charged surface: 444.746	Negative charged surface: 150.227	Volume: 330.75
Hydrophobic surface: 490.592	Hydrophilic surface: 104.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01833406
IBS-ZINC02327390