MMsINC Database Search


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MMsINC code: MMs02174701

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

o1nc(cc1C)-c1n(nc(C)c1C(=O)N1CCCCC1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3454 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.97019	SlogP: 3.77024	Reactive groups: 0

Topological Properties
Globularity: 0.109841	Sterimol/B1: 2.44719	Sterimol/B2: 3.86973	Sterimol/B3: 4.55701
Sterimol/B4: 9.47538	Sterimol/L: 15.3644

Surface and Volume Properties
Accessible surface: 593.348	Positive charged surface: 358.011	Negative charged surface: 235.336	Volume: 340.25
Hydrophobic surface: 542.279	Hydrophilic surface: 51.069

Pharmacophoric Properties
Hydrogen bond donors: 0	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.