MMsINC Database Search


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MMsINC code: MMs03153949

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1cc(cc(OC)c1O)CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C20H23N3O4/c1-23-16(14-6-5-7-15(10-14)25-2)12-22-20(23)21-11-13-8-17(26-3)19(24)18(9-13)27-4/h5-10,12,24H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.348 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.23358	SlogP: 4.0562	Reactive groups: 0

Topological Properties
Globularity: 0.0836925	Sterimol/B1: 3.20786	Sterimol/B2: 5.74349	Sterimol/B3: 5.81382
Sterimol/B4: 5.85785	Sterimol/L: 18.5873

Surface and Volume Properties
Accessible surface: 662.394	Positive charged surface: 526.944	Negative charged surface: 135.45	Volume: 356.875
Hydrophobic surface: 547.546	Hydrophilic surface: 114.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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.