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MMsINC code: MMs01885165

Type: Ionized
Formula: C₂₀H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CC(C(O)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C20H25NO3/c1-23-18-9-7-17(8-10-18)20(22)19(16-5-3-2-4-6-16)15-21-11-13-24-14-12-21/h2-10,19-20,22H,11-15H2,1H3/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2425 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -3.07519	SlogP: 1.523	Reactive groups: 0

Topological Properties
Globularity: 0.137243	Sterimol/B1: 3.72038	Sterimol/B2: 4.76764	Sterimol/B3: 4.94617
Sterimol/B4: 5.82782	Sterimol/L: 17.0181

Surface and Volume Properties
Accessible surface: 590.049	Positive charged surface: 459.601	Negative charged surface: 130.448	Volume: 340.875
Hydrophobic surface: 519.245	Hydrophilic surface: 70.804

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

MMs01885164
IBS-ZINC04337796