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MMsINC code: MMs03883959

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

o1c(ccc1CNCc1ncccc1)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H20N2O3/c1-2-24-20(23)16-8-6-15(7-9-16)19-11-10-18(25-19)14-21-13-17-5-3-4-12-22-17/h3-12,21H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6211 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.64375	SlogP: 4.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0444858	Sterimol/B1: 3.07876	Sterimol/B2: 4.58662	Sterimol/B3: 4.73686
Sterimol/B4: 5.37894	Sterimol/L: 20.9343

Surface and Volume Properties
Accessible surface: 657.894	Positive charged surface: 431.439	Negative charged surface: 226.455	Volume: 334.625
Hydrophobic surface: 550.683	Hydrophilic surface: 107.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03883960
PUBCHEM-ZINC06870157