MMsINC Database Search


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MMsINC code: MMs00096363

Type: Tautomer
Formula: C₁₈H₂₀N₄

SMILES:

[nH]1cc(c2c1cccc2)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H20N4/c1-2-6-17-16(5-1)15(13-20-17)14-21-9-11-22(12-10-21)18-7-3-4-8-19-18/h1-8,13,20H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.213 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -2.46994	SlogP: 3.1515	Reactive groups: 0

Topological Properties
Globularity: 0.13501	Sterimol/B1: 2.5368	Sterimol/B2: 3.56935	Sterimol/B3: 4.54766
Sterimol/B4: 6.87768	Sterimol/L: 15.747

Surface and Volume Properties
Accessible surface: 547.619	Positive charged surface: 385.271	Negative charged surface: 157.88	Volume: 299.625
Hydrophobic surface: 477.406	Hydrophilic surface: 70.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00096362
ASINEX-ZINC00238097