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MMsINC code: MMs01814820

Type: Ionized
Formula: C₂₀H₂₁N₂O+

SMILES:

O=C(C([NH+]1CCc2c(C1)cccc2)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O/c1-14(22-11-10-15-6-2-3-7-16(15)13-22)20(23)18-12-21-19-9-5-4-8-17(18)19/h2-9,12,14,21H,10-11,13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4654 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -4.13217	SlogP: 2.64667	Reactive groups: 0

Topological Properties
Globularity: 0.0635702	Sterimol/B1: 2.1469	Sterimol/B2: 2.55	Sterimol/B3: 5.39615
Sterimol/B4: 6.70128	Sterimol/L: 17.0014

Surface and Volume Properties
Accessible surface: 559.03	Positive charged surface: 342.792	Negative charged surface: 211.067	Volume: 316.125
Hydrophobic surface: 468.343	Hydrophilic surface: 90.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01814819
IBS-ZINC02248694