MMsINC Database Search


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MMsINC code: MMs00180338

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1cccc(OC)c1OC

InChI:

InChI=1/C20H21N3O4/c1-23-15(13-7-8-16-18(9-13)27-12-26-16)11-22-20(23)21-10-14-5-4-6-17(24-2)19(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)=100.056 kcal/mol

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

Topological Properties
Globularity: 0.0672269	Sterimol/B1: 3.17667	Sterimol/B2: 3.5892	Sterimol/B3: 5.61277
Sterimol/B4: 5.91918	Sterimol/L: 18.9544

Surface and Volume Properties
Accessible surface: 634.589	Positive charged surface: 483.419	Negative charged surface: 151.17	Volume: 348.5
Hydrophobic surface: 529.887	Hydrophilic surface: 104.702

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.