MMsINC Database Search


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MMsINC code: MMs02008280

Type: Neutral
Formula: C₂₂H₂₀N₄O₄

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc(OC)c(OC)cc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C22H20N4O4/c1-28-18-7-5-14(17-13-26-10-4-9-23-22(26)25-17)11-16(18)24-21(27)15-6-8-19(29-2)20(12-15)30-3/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)=144.207 kcal/mol

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

Topological Properties
Globularity: 0.0212751	Sterimol/B1: 2.1679	Sterimol/B2: 3.09173	Sterimol/B3: 3.841
Sterimol/B4: 11.7967	Sterimol/L: 19.8489

Surface and Volume Properties
Accessible surface: 696.355	Positive charged surface: 493.893	Negative charged surface: 202.462	Volume: 376
Hydrophobic surface: 551.23	Hydrophilic surface: 145.125

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.