MMsINC Database Search


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MMsINC code: MMs02215730

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1ccc(NC(=O)Nc2c(cccc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6713 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.62337	SlogP: 3.95604	Reactive groups: 0

Topological Properties
Globularity: 0.0732285	Sterimol/B1: 2.31986	Sterimol/B2: 2.77235	Sterimol/B3: 4.99646
Sterimol/B4: 6.5875	Sterimol/L: 16.5997

Surface and Volume Properties
Accessible surface: 524.466	Positive charged surface: 347.042	Negative charged surface: 177.425	Volume: 270.625
Hydrophobic surface: 475.698	Hydrophilic surface: 48.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.