MMsINC Database Search


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MMsINC code: MMs02592249

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1NCC(=O)Nc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.753 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.70207	SlogP: 3.05422	Reactive groups: 0

Topological Properties
Globularity: 0.0168258	Sterimol/B1: 2.07284	Sterimol/B2: 2.57127	Sterimol/B3: 2.86185
Sterimol/B4: 8.81719	Sterimol/L: 16.4018

Surface and Volume Properties
Accessible surface: 539.663	Positive charged surface: 359.543	Negative charged surface: 180.12	Volume: 272.25
Hydrophobic surface: 475.665	Hydrophilic surface: 63.998

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.