MMsINC Database Search


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MMsINC code: MMs03256870

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C16H18N2O2/c1-12-3-9-15(17-11-12)18-16(19)10-6-13-4-7-14(20-2)8-5-13/h3-5,7-9,11H,6,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.507 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.56223	SlogP: 2.96989	Reactive groups: 0

Topological Properties
Globularity: 0.0361618	Sterimol/B1: 2.97936	Sterimol/B2: 3.17989	Sterimol/B3: 4.20142
Sterimol/B4: 4.45434	Sterimol/L: 19.4437

Surface and Volume Properties
Accessible surface: 550.441	Positive charged surface: 384.027	Negative charged surface: 166.415	Volume: 271.625
Hydrophobic surface: 480.359	Hydrophilic surface: 70.082

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.