MMsINC Database Search


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MMsINC code: MMs00180356

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H21N3O4/c1-23-15(14-5-7-17-19(9-14)27-12-26-17)11-22-20(23)21-10-13-4-6-16(24-2)18(8-13)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)=98.9298 kcal/mol

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

Topological Properties
Globularity: 0.0640182	Sterimol/B1: 3.6562	Sterimol/B2: 3.67378	Sterimol/B3: 4.72785
Sterimol/B4: 5.41761	Sterimol/L: 19.7032

Surface and Volume Properties
Accessible surface: 644.64	Positive charged surface: 499.49	Negative charged surface: 145.15	Volume: 349.5
Hydrophobic surface: 530.158	Hydrophilic surface: 114.482

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.