MMsINC Database Search


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MMsINC code: MMs00660392

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1nc(nc2c1cccc2)N1CCCC1

InChI:

InChI=1/C20H22N4O2/c1-25-14-9-10-17(18(13-14)26-2)21-19-15-7-3-4-8-16(15)22-20(23-19)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.9 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -5.24829	SlogP: 3.9908	Reactive groups: 0

Topological Properties
Globularity: 0.0678729	Sterimol/B1: 2.5108	Sterimol/B2: 2.81357	Sterimol/B3: 4.64766
Sterimol/B4: 10.1427	Sterimol/L: 13.5516

Surface and Volume Properties
Accessible surface: 615.918	Positive charged surface: 465.295	Negative charged surface: 146.324	Volume: 339.75
Hydrophobic surface: 547.324	Hydrophilic surface: 68.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.