MMsINC Database Search


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MMsINC code: MMs02586957

Type: Ionized
Formula: C₁₉H₂₂N₃O₃+

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CC[NH+](C)C)C1=O)c1[nH]ccc1

InChI:

InChI=1/C19H21N3O3/c1-21(2)11-12-22-16(14-9-6-10-20-14)15(18(24)19(22)25)17(23)13-7-4-3-5-8-13/h3-10,16,20,23H,11-12H2,1-2H3/p+1/b17-15-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9845 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -2.33224	SlogP: 0.6764	Reactive groups: 1

Topological Properties
Globularity: 0.252591	Sterimol/B1: 2.61212	Sterimol/B2: 4.98019	Sterimol/B3: 5.77745
Sterimol/B4: 7.68264	Sterimol/L: 14.6814

Surface and Volume Properties
Accessible surface: 590.524	Positive charged surface: 402.635	Negative charged surface: 187.889	Volume: 339.875
Hydrophobic surface: 378.128	Hydrophilic surface: 212.396

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02586950
OTAVA-ZINC05012036