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MMsINC code: MMs01738273

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

OC(C[NH+]1CCc2c(C1)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H22N2O/c1-14-20(17-8-4-5-9-18(17)21-14)19(23)13-22-11-10-15-6-2-3-7-16(15)12-22/h2-9,19,21,23H,10-13H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6298 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -3.58446	SlogP: 2.51279	Reactive groups: 0

Topological Properties
Globularity: 0.0478406	Sterimol/B1: 2.075	Sterimol/B2: 3.45818	Sterimol/B3: 3.8068
Sterimol/B4: 8.44003	Sterimol/L: 16.9744

Surface and Volume Properties
Accessible surface: 571.907	Positive charged surface: 373.327	Negative charged surface: 195.64	Volume: 321.25
Hydrophobic surface: 497.211	Hydrophilic surface: 74.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01738272
IBS-ZINC00490717