MMsINC Database Search


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MMsINC code: MMs00965419

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)NCc1ncccc1)CCCCC2

InChI:

InChI=1/C20H20N4O2/c25-19(22-13-15-6-3-4-10-21-15)14-8-9-16-17(12-14)23-18-7-2-1-5-11-24(18)20(16)26/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8471 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -3.53034	SlogP: 3.3378	Reactive groups: 0

Topological Properties
Globularity: 0.0326821	Sterimol/B1: 2.48993	Sterimol/B2: 3.75927	Sterimol/B3: 4.79369
Sterimol/B4: 5.06321	Sterimol/L: 19.0174

Surface and Volume Properties
Accessible surface: 615.975	Positive charged surface: 409.43	Negative charged surface: 206.545	Volume: 332.75
Hydrophobic surface: 506.981	Hydrophilic surface: 108.994

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.