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MMsINC code: MMs02645214

Type: Tautomer
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(\C(=N\C1CCCCC1)\C(O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C17H22N2O2/c1-21-17(19-12-7-3-2-4-8-12)16(20)14-11-18-15-10-6-5-9-13(14)15/h5-6,9-12,16,18,20H,2-4,7-8H2,1H3/b19-17-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.674 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.41988	SlogP: 3.6744	Reactive groups: 0

Topological Properties
Globularity: 0.124337	Sterimol/B1: 2.13836	Sterimol/B2: 2.58122	Sterimol/B3: 5.13095
Sterimol/B4: 7.59951	Sterimol/L: 13.4851

Surface and Volume Properties
Accessible surface: 511.478	Positive charged surface: 356.136	Negative charged surface: 152.325	Volume: 287.875
Hydrophobic surface: 412.667	Hydrophilic surface: 98.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02645213
PUBCHEM-ZINC00246653