MMsINC Database Search


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MMsINC code: MMs01005838

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)CCc2nc3cccnc3n2CCC)cc1

InChI:

InChI=1/C20H24N4O2/c1-3-14-24-18(23-17-6-5-13-21-20(17)24)11-12-19(25)22-15-7-9-16(10-8-15)26-4-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0584 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.32928	SlogP: 4.07767	Reactive groups: 0

Topological Properties
Globularity: 0.0246163	Sterimol/B1: 2.25697	Sterimol/B2: 2.77314	Sterimol/B3: 3.58194
Sterimol/B4: 9.05029	Sterimol/L: 21.3026

Surface and Volume Properties
Accessible surface: 670.307	Positive charged surface: 470.041	Negative charged surface: 200.265	Volume: 351.75
Hydrophobic surface: 543.442	Hydrophilic surface: 126.865

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.