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MMsINC code: MMs00180353

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1ccc(OC)cc1OC

InChI:

InChI=1/C20H21N3O4/c1-23-16(13-5-7-17-19(8-13)27-12-26-17)11-22-20(23)21-10-14-4-6-15(24-2)9-18(14)25-3/h4-9,11H,10,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1688 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.50025	SlogP: 4.0707	Reactive groups: 0

Topological Properties
Globularity: 0.072087	Sterimol/B1: 3.12544	Sterimol/B2: 3.96352	Sterimol/B3: 4.62696
Sterimol/B4: 5.49263	Sterimol/L: 19.8727

Surface and Volume Properties
Accessible surface: 639.938	Positive charged surface: 495.7	Negative charged surface: 144.237	Volume: 348.375
Hydrophobic surface: 533.605	Hydrophilic surface: 106.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.