MMsINC Database Search


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MMsINC code: MMs00134771

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC2CCCC2)c1C

InChI:

InChI=1/C16H18N2O2/c1-11-14(16(19)17-13-9-5-6-10-13)15(18-20-11)12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.573 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.84185	SlogP: 3.32242	Reactive groups: 0

Topological Properties
Globularity: 0.0787087	Sterimol/B1: 2.39963	Sterimol/B2: 3.08876	Sterimol/B3: 3.72744
Sterimol/B4: 9.79541	Sterimol/L: 13.0589

Surface and Volume Properties
Accessible surface: 495.555	Positive charged surface: 287.854	Negative charged surface: 207.701	Volume: 271.125
Hydrophobic surface: 434.274	Hydrophilic surface: 61.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.