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MMsINC code: MMs00135820

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H25NO2/c22-19(15-21-13-5-2-6-14-21)16-23-20-11-9-18(10-12-20)17-7-3-1-4-8-17/h1,3-4,7-12,19,22H,2,5-6,13-16H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1896 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.28675	SlogP: 2.1621	Reactive groups: 0

Topological Properties
Globularity: 0.0312745	Sterimol/B1: 3.23141	Sterimol/B2: 3.27663	Sterimol/B3: 3.50734
Sterimol/B4: 4.17816	Sterimol/L: 20.8112

Surface and Volume Properties
Accessible surface: 618.793	Positive charged surface: 438.525	Negative charged surface: 175.313	Volume: 332.75
Hydrophobic surface: 567.378	Hydrophilic surface: 51.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00135819
ASINEX-ZINC00463085