MMsINC Database Search


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MMsINC code: MMs02662646

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1nccc(c1)C)c1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-11-7-8-15-13(9-11)16-14(17)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9971 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.95873	SlogP: 2.40752	Reactive groups: 0

Topological Properties
Globularity: 0.00551056	Sterimol/B1: 2.52868	Sterimol/B2: 2.57548	Sterimol/B3: 2.81316
Sterimol/B4: 5.58307	Sterimol/L: 17.125

Surface and Volume Properties
Accessible surface: 489.115	Positive charged surface: 314.12	Negative charged surface: 174.994	Volume: 240.625
Hydrophobic surface: 417.027	Hydrophilic surface: 72.088

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.