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MMsINC code: MMs01222174

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

Oc1c2ncccc2ccc1C([NH+]1CCCCC1)c1ncccc1

InChI:

InChI=1/C20H21N3O/c24-20-16(10-9-15-7-6-12-22-18(15)20)19(17-8-2-3-11-21-17)23-13-4-1-5-14-23/h2-3,6-12,19,24H,1,4-5,13-14H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3934 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -2.87536	SlogP: 2.5891	Reactive groups: 0

Topological Properties
Globularity: 0.174432	Sterimol/B1: 2.65428	Sterimol/B2: 3.33258	Sterimol/B3: 5.00773
Sterimol/B4: 9.60079	Sterimol/L: 14.6707

Surface and Volume Properties
Accessible surface: 572.094	Positive charged surface: 411.263	Negative charged surface: 155.234	Volume: 326.25
Hydrophobic surface: 513.513	Hydrophilic surface: 58.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01222173
ENAMINE-ZINC00038252