MMsINC Database Search


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MMsINC code: MMs00221965

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1=CN(c2nc(ccc2C1=O)C)CC

InChI:

InChI=1/C20H19N3O4/c1-3-23-10-15(18(24)14-6-4-12(2)22-19(14)23)20(25)21-9-13-5-7-16-17(8-13)27-11-26-16/h4-8,10H,3,9,11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2121 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -3.63749	SlogP: 2.60802	Reactive groups: 1

Topological Properties
Globularity: 0.0416503	Sterimol/B1: 2.40418	Sterimol/B2: 3.59574	Sterimol/B3: 3.93123
Sterimol/B4: 7.88008	Sterimol/L: 17.9356

Surface and Volume Properties
Accessible surface: 629.829	Positive charged surface: 414.794	Negative charged surface: 215.036	Volume: 336.875
Hydrophobic surface: 460.336	Hydrophilic surface: 169.493

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.