MMsINC Database Search


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MMsINC code: MMs02586956

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)=60.3237 kcal/mol

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

Topological Properties
Globularity: 0.0972569	Sterimol/B1: 3.34999	Sterimol/B2: 4.62761	Sterimol/B3: 4.77336
Sterimol/B4: 6.64822	Sterimol/L: 16.5962

Surface and Volume Properties
Accessible surface: 613.188	Positive charged surface: 413.581	Negative charged surface: 199.608	Volume: 337.5
Hydrophobic surface: 415.191	Hydrophilic surface: 197.997

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