MMsINC Database Search


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MMsINC code: MMs00213878

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1nc(ccc1)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H18N2O2/c1-11-7-12(2)9-14(8-11)20-10-16(19)18-15-6-4-5-13(3)17-15/h4-9H,10H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7362 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.74604	SlogP: 3.02436	Reactive groups: 0

Topological Properties
Globularity: 0.00851638	Sterimol/B1: 2.31493	Sterimol/B2: 2.47969	Sterimol/B3: 2.51408
Sterimol/B4: 6.95785	Sterimol/L: 16.5793

Surface and Volume Properties
Accessible surface: 554.896	Positive charged surface: 352.874	Negative charged surface: 202.022	Volume: 270.625
Hydrophobic surface: 484.92	Hydrophilic surface: 69.976

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.