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MMsINC code: MMs02304945

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C(C[NH+]1CCCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(18-12-6-2-7-13-18)19(17-10-4-1-5-11-17)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4249 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.48748	SlogP: 2.6681	Reactive groups: 0

Topological Properties
Globularity: 0.17872	Sterimol/B1: 2.55004	Sterimol/B2: 3.62882	Sterimol/B3: 4.10741
Sterimol/B4: 7.87416	Sterimol/L: 14.9293

Surface and Volume Properties
Accessible surface: 561.211	Positive charged surface: 400.299	Negative charged surface: 160.912	Volume: 324.625
Hydrophobic surface: 512.148	Hydrophilic surface: 49.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02304944
NCID-ZINC01668861