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MMsINC code: MMs00579728

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1nc(cc1CNCCc1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O3/c1-23-17-7-3-15(4-8-17)11-12-21-14-19-13-20(22-25-19)16-5-9-18(24-2)10-6-16/h3-10,13,21H,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5794 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.24996	SlogP: 3.95747	Reactive groups: 0

Topological Properties
Globularity: 0.0155789	Sterimol/B1: 3.10684	Sterimol/B2: 3.44078	Sterimol/B3: 4.29736
Sterimol/B4: 4.56005	Sterimol/L: 23.3265

Surface and Volume Properties
Accessible surface: 654.156	Positive charged surface: 443.829	Negative charged surface: 210.327	Volume: 337.125
Hydrophobic surface: 580.132	Hydrophilic surface: 74.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00579729
CHEMBLOCK-ZINC04784234