MMsINC Database Search


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MMsINC code: MMs02465516

Type: Ionized
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O1c2c(C(=O)c3cc(O)ccc13)c(NCC[NH+](CC)CC)ccc2

InChI:

InChI=1/C19H22N2O3/c1-3-21(4-2)11-10-20-15-6-5-7-17-18(15)19(23)14-12-13(22)8-9-16(14)24-17/h5-9,12,20,22H,3-4,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4946 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -3.96907	SlogP: 2.0655	Reactive groups: 0

Topological Properties
Globularity: 0.0469194	Sterimol/B1: 2.00274	Sterimol/B2: 3.38063	Sterimol/B3: 5.38836
Sterimol/B4: 8.19265	Sterimol/L: 17.2435

Surface and Volume Properties
Accessible surface: 602.019	Positive charged surface: 411.296	Negative charged surface: 190.724	Volume: 326.75
Hydrophobic surface: 463.973	Hydrophilic surface: 138.046

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:

MMs02465515
NCID-ZINC05486800