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MMsINC code: MMs02586954

Type: Ionized
Formula: C₁₉H₂₂N₃O₃+

SMILES:

OC1=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/h3-10,16,20,24H,11-12H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7574 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -2.33224	SlogP: 0.833	Reactive groups: 1

Topological Properties
Globularity: 0.101596	Sterimol/B1: 3.73264	Sterimol/B2: 4.29343	Sterimol/B3: 4.88757
Sterimol/B4: 5.89656	Sterimol/L: 16.9208

Surface and Volume Properties
Accessible surface: 612.048	Positive charged surface: 407.272	Negative charged surface: 204.776	Volume: 337.375
Hydrophobic surface: 421.055	Hydrophilic surface: 190.993

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