MMsINC Database Search


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MMsINC code: MMs00065862

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(C)c1cc2c(nc(C)c(CN3CCCCC3)c2O)cc1

InChI:

InChI=1/C17H22N2O2/c1-12-15(11-19-8-4-3-5-9-19)17(20)14-10-13(21-2)6-7-16(14)18-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9864 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.60084	SlogP: 3.50972	Reactive groups: 0

Topological Properties
Globularity: 0.0701508	Sterimol/B1: 2.2204	Sterimol/B2: 3.22615	Sterimol/B3: 3.92631
Sterimol/B4: 7.53061	Sterimol/L: 15.91

Surface and Volume Properties
Accessible surface: 523.182	Positive charged surface: 391.116	Negative charged surface: 127.035	Volume: 287.875
Hydrophobic surface: 465.96	Hydrophilic surface: 57.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00065863
ASINEX-ZINC00053439