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MMsINC code: MMs02463723

Type: Ionized
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O1c2c(C(=O)c3cc(O)ccc13)c(NCC[NH+](CC)CC)ccc2C

InChI:

InChI=1/C20H24N2O3/c1-4-22(5-2)11-10-21-16-8-6-13(3)20-18(16)19(24)15-12-14(23)7-9-17(15)25-20/h6-9,12,21,23H,4-5,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6594 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.12954	SlogP: 2.37392	Reactive groups: 0

Topological Properties
Globularity: 0.0466611	Sterimol/B1: 2.42986	Sterimol/B2: 5.01171	Sterimol/B3: 5.29203
Sterimol/B4: 7.14104	Sterimol/L: 17.0383

Surface and Volume Properties
Accessible surface: 622.77	Positive charged surface: 435.535	Negative charged surface: 187.235	Volume: 343.125
Hydrophobic surface: 487.118	Hydrophilic surface: 135.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02463722
NCID-ZINC05460315