MMsINC Database Search


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MMsINC code: MMs01747331

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCCCC1)-c1ncccc1

InChI:

InChI=1/C18H18N4/c1-6-12-22(13-7-1)18-14-8-2-3-9-15(14)20-17(21-18)16-10-4-5-11-19-16/h2-5,8-11H,1,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.69 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.52356	SlogP: 3.6821	Reactive groups: 0

Topological Properties
Globularity: 0.0770783	Sterimol/B1: 3.11829	Sterimol/B2: 3.62334	Sterimol/B3: 3.62493
Sterimol/B4: 9.2983	Sterimol/L: 14.0071

Surface and Volume Properties
Accessible surface: 542.788	Positive charged surface: 379.677	Negative charged surface: 159.815	Volume: 292.5
Hydrophobic surface: 490.952	Hydrophilic surface: 51.836

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.