MMsINC Database Search


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MMsINC code: MMs01792907

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C1=NC(=O)N2C(=C1)c1cc(OC)c(OC)cc1CC2)c1cc2ncccc2cc1

InChI:

InChI=1/C23H19N3O4/c1-28-20-10-15-7-9-26-19(17(15)12-21(20)29-2)13-22(25-23(26)27)30-16-6-5-14-4-3-8-24-18(14)11-16/h3-6,8,10-13H,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.073 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -5.30963	SlogP: 4.06207	Reactive groups: 0

Topological Properties
Globularity: 0.0479478	Sterimol/B1: 3.63047	Sterimol/B2: 4.39936	Sterimol/B3: 4.68775
Sterimol/B4: 6.8293	Sterimol/L: 20.5956

Surface and Volume Properties
Accessible surface: 668.978	Positive charged surface: 467.152	Negative charged surface: 196.089	Volume: 369.125
Hydrophobic surface: 568.664	Hydrophilic surface: 100.314

Pharmacophoric Properties
Hydrogen bond donors: 0	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.