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MMsINC code: MMs01958689

Type: Ionized
Formula: C₂₁H₁₈N₃O₂+

SMILES:

Oc1ccc2n3c4c(nccc4c2c1C[NH+](C)C)-c1c(cccc1)C3=O

InChI:

InChI=1/C21H17N3O2/c1-23(2)11-15-17(25)8-7-16-18(15)14-9-10-22-19-12-5-3-4-6-13(12)21(26)24(16)20(14)19/h3-10,25H,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7165 kcal/mol

Physical Properties
Molecular Weight: 344.394 g/mol	logS: -4.54733	SlogP: 2.4749	Reactive groups: 0

Topological Properties
Globularity: 0.0345308	Sterimol/B1: 1.969	Sterimol/B2: 4.77672	Sterimol/B3: 5.20948
Sterimol/B4: 5.90342	Sterimol/L: 16.7663

Surface and Volume Properties
Accessible surface: 568.355	Positive charged surface: 380.408	Negative charged surface: 173.634	Volume: 329.875
Hydrophobic surface: 441.656	Hydrophilic surface: 126.699

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

search links for this molecule:

Parent related molecule:

MMs01958688
IBS-ZINC06624568