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MMsINC code: MMs00567048

Type: Neutral
Formula: C₂₂H₂₀N₄O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C22H20N4O4/c1-28-18-11-15(12-19(29-2)20(18)30-3)21(27)24-16-7-5-14(6-8-16)17-13-26-10-4-9-23-22(26)25-17/h4-13H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.583 kcal/mol

Physical Properties
Molecular Weight: 404.426 g/mol	logS: -5.57941	SlogP: 4.0148	Reactive groups: 0

Topological Properties
Globularity: 0.016963	Sterimol/B1: 2.27993	Sterimol/B2: 2.39454	Sterimol/B3: 3.99381
Sterimol/B4: 9.46329	Sterimol/L: 22.0349

Surface and Volume Properties
Accessible surface: 694.748	Positive charged surface: 491.877	Negative charged surface: 202.871	Volume: 375.25
Hydrophobic surface: 549.203	Hydrophilic surface: 145.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.