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MMsINC code: MMs00830612

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O(C)c1cc2c(nc(C)c(C[NH+](Cc3ccccc3)C)c2O)cc1

InChI:

InChI=1/C20H22N2O2/c1-14-18(13-22(2)12-15-7-5-4-6-8-15)20(23)17-11-16(24-3)9-10-19(17)21-14/h4-11H,12-13H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0512 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -3.5902	SlogP: 3.00512	Reactive groups: 0

Topological Properties
Globularity: 0.0713115	Sterimol/B1: 2.35802	Sterimol/B2: 3.34136	Sterimol/B3: 4.3612
Sterimol/B4: 6.96899	Sterimol/L: 18.1293

Surface and Volume Properties
Accessible surface: 589.836	Positive charged surface: 411.331	Negative charged surface: 173.18	Volume: 334.625
Hydrophobic surface: 511.06	Hydrophilic surface: 78.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00830611
CHEMDIV-ZINC00071426