MMsINC Database Search


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MMsINC code: MMs00624220

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1ccccc1)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C17H18N2O2/c1-12(2)16(20)19-15-10-6-7-13(11-15)17(21)18-14-8-4-3-5-9-14/h3-12H,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3799 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.96786	SlogP: 3.5334	Reactive groups: 0

Topological Properties
Globularity: 0.0336725	Sterimol/B1: 2.41821	Sterimol/B2: 2.55273	Sterimol/B3: 4.04188
Sterimol/B4: 8.17852	Sterimol/L: 16.3122

Surface and Volume Properties
Accessible surface: 548.719	Positive charged surface: 326.635	Negative charged surface: 222.084	Volume: 283.25
Hydrophobic surface: 438.628	Hydrophilic surface: 110.091

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.