MMsINC Database Search


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MMsINC code: MMs03430643

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(CCc1ccccc1)c1ccc(cc1OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C20H22N4O2/c1-25-18-12-15(11-16-13-23-20(22)24-19(16)21)7-8-17(18)26-10-9-14-5-3-2-4-6-14/h2-8,12-13H,9-11H2,1H3,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4404 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.37556	SlogP: 2.86184	Reactive groups: 0

Topological Properties
Globularity: 0.0866778	Sterimol/B1: 2.37795	Sterimol/B2: 3.25539	Sterimol/B3: 4.92085
Sterimol/B4: 8.9648	Sterimol/L: 17.6574

Surface and Volume Properties
Accessible surface: 645.821	Positive charged surface: 462.006	Negative charged surface: 183.815	Volume: 345
Hydrophobic surface: 468.218	Hydrophilic surface: 177.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.