MMsINC Database Search


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MMsINC code: MMs00596300

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)CNC(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1048 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.57368	SlogP: 3.6734	Reactive groups: 0

Topological Properties
Globularity: 0.0288766	Sterimol/B1: 3.02995	Sterimol/B2: 3.1213	Sterimol/B3: 3.69431
Sterimol/B4: 4.74811	Sterimol/L: 19.1792

Surface and Volume Properties
Accessible surface: 556.633	Positive charged surface: 356.423	Negative charged surface: 200.209	Volume: 272.75
Hydrophobic surface: 457.403	Hydrophilic surface: 99.23

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.