MMsINC Database Search


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MMsINC code: MMs00106949

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)Nc1ccccc1

InChI:

InChI=1/C18H18N4O/c1-2-6-14(7-3-1)19-18-20-16-9-5-4-8-15(16)17(21-18)22-10-12-23-13-11-22/h1-9H,10-13H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.997 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.88663	SlogP: 3.21	Reactive groups: 0

Topological Properties
Globularity: 0.0720436	Sterimol/B1: 3.54006	Sterimol/B2: 3.70249	Sterimol/B3: 3.83818
Sterimol/B4: 7.09764	Sterimol/L: 15.0355

Surface and Volume Properties
Accessible surface: 548.87	Positive charged surface: 379.38	Negative charged surface: 165.568	Volume: 298.625
Hydrophobic surface: 482.925	Hydrophilic surface: 65.945

Pharmacophoric Properties
Hydrogen bond donors: 1	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.