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MMsINC code: MMs01646463

Type: Neutral
Formula: C₂₀H₂₃N₂O₃+

SMILES:

o1cccc1C([NH+](C)C)CNC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C20H22N2O3/c1-22(2)17(18-9-6-10-25-18)13-21-20(23)16-11-14-7-4-5-8-15(14)12-19(16)24-3/h4-12,17H,13H2,1-3H3,(H,21,23)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4232 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -4.85224	SlogP: 2.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0498544	Sterimol/B1: 2.51764	Sterimol/B2: 2.60127	Sterimol/B3: 4.7795
Sterimol/B4: 8.2065	Sterimol/L: 17.9819

Surface and Volume Properties
Accessible surface: 609.627	Positive charged surface: 428.825	Negative charged surface: 171.174	Volume: 341.5
Hydrophobic surface: 551.135	Hydrophilic surface: 58.492

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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Ions/Tautomers related molecules

MMs01646464
ENAMINE-ZINC05937456