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MMsINC code: MMs01437879

Type: Ionized
Formula: C₂₂H₂₀N₃O+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH2+]C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O/c26-22-18-13-7-8-14-19(18)24-20(25-22)15-23-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21,23H,15H2,(H,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5726 kcal/mol

Physical Properties
Molecular Weight: 342.422 g/mol	logS: -5.4698	SlogP: 2.9085	Reactive groups: 0

Topological Properties
Globularity: 0.187333	Sterimol/B1: 2.37989	Sterimol/B2: 3.99804	Sterimol/B3: 4.98457
Sterimol/B4: 9.57268	Sterimol/L: 14.9277

Surface and Volume Properties
Accessible surface: 629.99	Positive charged surface: 370.33	Negative charged surface: 259.661	Volume: 347.125
Hydrophobic surface: 531.974	Hydrophilic surface: 98.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01437878
ENAMINE-ZINC03431452