MMsINC Database Search


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MMsINC code: MMs00066421

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(Cc1nc2c(n1CC)cccc2)c1ccccc1OC

InChI:

InChI=1/C17H18N2O2/c1-3-19-14-9-5-4-8-13(14)18-17(19)12-21-16-11-7-6-10-15(16)20-2/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7415 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.72628	SlogP: 4.1766	Reactive groups: 0

Topological Properties
Globularity: 0.147792	Sterimol/B1: 2.53734	Sterimol/B2: 4.6061	Sterimol/B3: 5.28612
Sterimol/B4: 7.11045	Sterimol/L: 15.5869

Surface and Volume Properties
Accessible surface: 539.41	Positive charged surface: 353.765	Negative charged surface: 185.646	Volume: 283.5
Hydrophobic surface: 477.118	Hydrophilic surface: 62.292

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.