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MMsINC code: MMs02126500

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1ccccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C20H21N3O/c1-22-10-12-23(13-11-22)19-9-5-2-6-15(19)14-17-16-7-3-4-8-18(16)21-20(17)24/h2-9,14H,10-13H2,1H3,(H,21,24)/p+1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.017 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -3.94243	SlogP: 1.514	Reactive groups: 0

Topological Properties
Globularity: 0.167935	Sterimol/B1: 2.2519	Sterimol/B2: 3.69101	Sterimol/B3: 4.46878
Sterimol/B4: 9.42813	Sterimol/L: 13.6871

Surface and Volume Properties
Accessible surface: 559.292	Positive charged surface: 401.419	Negative charged surface: 157.873	Volume: 329.75
Hydrophobic surface: 434.018	Hydrophilic surface: 125.274

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

MMs02126499
MAYBRIDGE-ZINC00007027