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MMsINC code: MMs01346241

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O=C(C)c1cc(NC(=O)C([NH+]2CCc3c(C2)cccc3)C)ccc1

InChI:

InChI=1/C20H22N2O2/c1-14(22-11-10-16-6-3-4-7-18(16)13-22)20(24)21-19-9-5-8-17(12-19)15(2)23/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6241 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -4.05172	SlogP: 2.12377	Reactive groups: 0

Topological Properties
Globularity: 0.0657244	Sterimol/B1: 2.27496	Sterimol/B2: 2.85098	Sterimol/B3: 4.99968
Sterimol/B4: 7.95707	Sterimol/L: 16.7567

Surface and Volume Properties
Accessible surface: 601.749	Positive charged surface: 373.639	Negative charged surface: 228.11	Volume: 331.25
Hydrophobic surface: 504.688	Hydrophilic surface: 97.061

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:

MMs01346240
ENAMINE-ZINC03277869