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MMsINC code: MMs01959191

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2643 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.77442	SlogP: 3.3375	Reactive groups: 0

Topological Properties
Globularity: 0.144925	Sterimol/B1: 3.2888	Sterimol/B2: 5.06615	Sterimol/B3: 5.31298
Sterimol/B4: 5.67892	Sterimol/L: 16.1978

Surface and Volume Properties
Accessible surface: 617.608	Positive charged surface: 455.893	Negative charged surface: 160.882	Volume: 341.5
Hydrophobic surface: 463.219	Hydrophilic surface: 154.389

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

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Parent related molecule:

MMs01959190
IBS-ZINC06645698