MMsINC Database Search


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MMsINC code: MMs01840856

Type: Neutral
Formula: C₁₇H₁₈N₃O+

SMILES:

O=C(C[n+]1ccc2n(C)c(nc2c1C)C)c1ccccc1

InChI:

InChI=1/C17H18N3O/c1-12-17-15(19(3)13(2)18-17)9-10-20(12)11-16(21)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0774 kcal/mol

Physical Properties
Molecular Weight: 280.351 g/mol	logS: -2.715	SlogP: 2.98614	Reactive groups: 0

Topological Properties
Globularity: 0.0637514	Sterimol/B1: 2.21839	Sterimol/B2: 2.34344	Sterimol/B3: 4.78518
Sterimol/B4: 6.1297	Sterimol/L: 16.739

Surface and Volume Properties
Accessible surface: 525.383	Positive charged surface: 346.07	Negative charged surface: 179.313	Volume: 281.375
Hydrophobic surface: 464.333	Hydrophilic surface: 61.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.