MMsINC Database Search


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MMsINC code: MMs02662779

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC)c1ccccc1C(=O)NCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7771 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.57128	SlogP: 2.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0450198	Sterimol/B1: 1.99172	Sterimol/B2: 3.53362	Sterimol/B3: 3.69572
Sterimol/B4: 7.98666	Sterimol/L: 15.884

Surface and Volume Properties
Accessible surface: 520.008	Positive charged surface: 345.625	Negative charged surface: 174.383	Volume: 256.75
Hydrophobic surface: 441.949	Hydrophilic surface: 78.059

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.