MMsINC Database Search


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MMsINC code: MMs02790043

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)Nc1nccc(c1)C)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7413 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.94787	SlogP: 2.96989	Reactive groups: 0

Topological Properties
Globularity: 0.0143824	Sterimol/B1: 2.06714	Sterimol/B2: 3.05612	Sterimol/B3: 3.72525
Sterimol/B4: 5.00318	Sterimol/L: 19.1152

Surface and Volume Properties
Accessible surface: 550.715	Positive charged surface: 368.887	Negative charged surface: 181.828	Volume: 274
Hydrophobic surface: 454.117	Hydrophilic surface: 96.598

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.