MMsINC Database Search


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MMsINC code: MMs00748317

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C15H16N2O2/c1-2-9-19-14-7-3-5-12(10-14)15(18)17-13-6-4-8-16-11-13/h3-8,10-11H,2,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5374 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.67609	SlogP: 3.1227	Reactive groups: 0

Topological Properties
Globularity: 0.0128978	Sterimol/B1: 2.55976	Sterimol/B2: 2.67197	Sterimol/B3: 3.45139
Sterimol/B4: 5.40982	Sterimol/L: 18.2306

Surface and Volume Properties
Accessible surface: 513.794	Positive charged surface: 346.04	Negative charged surface: 167.755	Volume: 255.25
Hydrophobic surface: 432.93	Hydrophilic surface: 80.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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.