MMsINC Database Search


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MMsINC code: MMs00571606

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C)c1ccccc1C(=O)NCCc1ccncc1

InChI:

InChI=1/C15H16N2O2/c1-19-14-5-3-2-4-13(14)15(18)17-11-8-12-6-9-16-10-7-12/h2-7,9-10H,8,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1897 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.15262	SlogP: 2.06267	Reactive groups: 0

Topological Properties
Globularity: 0.0489973	Sterimol/B1: 2.55128	Sterimol/B2: 3.62174	Sterimol/B3: 3.62373
Sterimol/B4: 7.42488	Sterimol/L: 15.5085

Surface and Volume Properties
Accessible surface: 514.735	Positive charged surface: 370.096	Negative charged surface: 144.639	Volume: 258.75
Hydrophobic surface: 456.708	Hydrophilic surface: 58.027

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.