MMsINC Database Search


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MMsINC code: MMs01008528

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

o1nc(nc1CN(CC)C(=O)Nc1ccc(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H22N4O2/c1-4-24(20(25)21-17-10-8-14(2)9-11-17)13-18-22-19(23-26-18)16-7-5-6-15(3)12-16/h5-12H,4,13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1471 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -6.164	SlogP: 4.67384	Reactive groups: 0

Topological Properties
Globularity: 0.0453585	Sterimol/B1: 2.22306	Sterimol/B2: 3.36786	Sterimol/B3: 3.93288
Sterimol/B4: 10.1715	Sterimol/L: 17.9564

Surface and Volume Properties
Accessible surface: 642.84	Positive charged surface: 387.397	Negative charged surface: 255.443	Volume: 347
Hydrophobic surface: 545.352	Hydrophilic surface: 97.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.