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MMsINC code: MMs01959215

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CCC)c1ccc(cc1OC)C(C[NH3+])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H24N2O2/c1-3-10-24-19-9-8-14(11-20(19)23-2)16(12-21)17-13-22-18-7-5-4-6-15(17)18/h4-9,11,13,16,22H,3,10,12,21H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3546 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.64898	SlogP: 3.3391	Reactive groups: 0

Topological Properties
Globularity: 0.120309	Sterimol/B1: 3.89503	Sterimol/B2: 4.78717	Sterimol/B3: 5.05793
Sterimol/B4: 5.91799	Sterimol/L: 17.3312

Surface and Volume Properties
Accessible surface: 621.197	Positive charged surface: 469.972	Negative charged surface: 150.666	Volume: 342
Hydrophobic surface: 483.431	Hydrophilic surface: 137.766

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:

MMs01959214
IBS-ZINC06645710