MMsINC Database Search


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MMsINC code: MMs00077811

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(Cc1nc2c(n1CC)cccc2)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1708 kcal/mol

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

Topological Properties
Globularity: 0.0641918	Sterimol/B1: 2.5018	Sterimol/B2: 3.39522	Sterimol/B3: 3.80912
Sterimol/B4: 7.23583	Sterimol/L: 17.7678

Surface and Volume Properties
Accessible surface: 544.505	Positive charged surface: 357.213	Negative charged surface: 187.292	Volume: 284
Hydrophobic surface: 475.633	Hydrophilic surface: 68.872

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.