MMsINC Database Search


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MMsINC code: MMs02586955

Type: Ionized
Formula: C₁₉H₂₂N₃O₃+

SMILES:

O=C1C(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/h3-10,15-16,20H,11-12H2,1-2H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2243 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -2.23058	SlogP: 0.2062	Reactive groups: 0

Topological Properties
Globularity: 0.0971932	Sterimol/B1: 3.0137	Sterimol/B2: 4.38782	Sterimol/B3: 4.50463
Sterimol/B4: 6.8202	Sterimol/L: 16.7392

Surface and Volume Properties
Accessible surface: 588.091	Positive charged surface: 381.509	Negative charged surface: 206.582	Volume: 336
Hydrophobic surface: 404.307	Hydrophilic surface: 183.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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