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MMsINC code: MMs00278922

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C1CCCC1

InChI:

InChI=1/C20H24N2O/c23-16(13-21-15-7-1-2-8-15)14-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h3-6,9-12,15-16,21,23H,1-2,7-8,13-14H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5899 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.9114	SlogP: 2.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0489966	Sterimol/B1: 2.90026	Sterimol/B2: 2.99733	Sterimol/B3: 3.98016
Sterimol/B4: 8.96218	Sterimol/L: 15.8888

Surface and Volume Properties
Accessible surface: 585.34	Positive charged surface: 395.414	Negative charged surface: 179.223	Volume: 326
Hydrophobic surface: 542.753	Hydrophilic surface: 42.587

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:

MMs00278921
ASINEX-ZINC02836911