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MMsINC code: MMs02395220

Type: Ionized
Formula: C₁₉H₂₁N₂O₃+

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCC[NH2+]CCO)ccc2C

InChI:

InChI=1/C19H20N2O3/c1-12-6-7-15(21-9-8-20-10-11-22)17-16(12)18(23)13-4-2-3-5-14(13)19(17)24/h2-7,20-22H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3468 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.69539	SlogP: 0.73802	Reactive groups: 0

Topological Properties
Globularity: 0.0176317	Sterimol/B1: 2.53205	Sterimol/B2: 2.87901	Sterimol/B3: 2.98015
Sterimol/B4: 9.83606	Sterimol/L: 17.0307

Surface and Volume Properties
Accessible surface: 597.681	Positive charged surface: 422.92	Negative charged surface: 174.761	Volume: 318.25
Hydrophobic surface: 463.593	Hydrophilic surface: 134.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02395219
NCID-ZINC04706961