MMsINC Database Search


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MMsINC code: MMs02664322

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1nccc(c1)C)c1c(cccc1C)C

InChI:

InChI=1/C16H18N2O2/c1-11-7-8-17-14(9-11)18-15(19)10-20-16-12(2)5-4-6-13(16)3/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)=71.503 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.27967	SlogP: 3.02436	Reactive groups: 0

Topological Properties
Globularity: 0.0628551	Sterimol/B1: 2.44205	Sterimol/B2: 4.65466	Sterimol/B3: 4.85131
Sterimol/B4: 5.56889	Sterimol/L: 17.1222

Surface and Volume Properties
Accessible surface: 533.16	Positive charged surface: 347.611	Negative charged surface: 185.549	Volume: 274.25
Hydrophobic surface: 469.166	Hydrophilic surface: 63.994

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.