MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03006501

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C16H16N2O2/c1-11-5-3-7-14(9-11)18-16(20)13-6-4-8-15(10-13)17-12(2)19/h3-10H,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4391 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.03824	SlogP: 3.20572	Reactive groups: 0

Topological Properties
Globularity: 0.0319327	Sterimol/B1: 2.35338	Sterimol/B2: 4.07826	Sterimol/B3: 4.72986
Sterimol/B4: 4.94445	Sterimol/L: 16.6276

Surface and Volume Properties
Accessible surface: 522.902	Positive charged surface: 303.644	Negative charged surface: 219.257	Volume: 264.125
Hydrophobic surface: 433.457	Hydrophilic surface: 89.445

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.