MMsINC Database Search


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MMsINC code: MMs02137076

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1c2c(OCCC1)cccc2C(=O)NCc1cccnc1

InChI:

InChI=1/C16H16N2O3/c19-16(18-11-12-4-2-7-17-10-12)13-5-1-6-14-15(13)21-9-3-8-20-14/h1-2,4-7,10H,3,8-9,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9972 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.49214	SlogP: 2.4393	Reactive groups: 0

Topological Properties
Globularity: 0.0520442	Sterimol/B1: 2.50008	Sterimol/B2: 3.65824	Sterimol/B3: 3.79215
Sterimol/B4: 7.13068	Sterimol/L: 16.4134

Surface and Volume Properties
Accessible surface: 522.168	Positive charged surface: 373.418	Negative charged surface: 148.75	Volume: 269.875
Hydrophobic surface: 451.551	Hydrophilic surface: 70.617

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: no related molecules available.