MMsINC Database Search


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MMsINC code: MMs00427506

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

o1nc(nc1C(NC(=O)c1ccccc1C)C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H21N3O4/c1-12-7-5-6-8-15(12)19(24)21-13(2)20-22-18(23-27-20)14-9-10-16(25-3)17(11-14)26-4/h5-11,13H,1-4H3,(H,21,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.146 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.99965	SlogP: 3.64872	Reactive groups: 0

Topological Properties
Globularity: 0.056954	Sterimol/B1: 2.20948	Sterimol/B2: 3.25277	Sterimol/B3: 5.21816
Sterimol/B4: 7.16241	Sterimol/L: 19.6714

Surface and Volume Properties
Accessible surface: 656.05	Positive charged surface: 433.84	Negative charged surface: 222.21	Volume: 349.375
Hydrophobic surface: 545.706	Hydrophilic surface: 110.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.