MMsINC Database Search


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MMsINC code: MMs03187645

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(c1cc(nc2c1cc(NC(=O)C)cc2)C)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-12-10-18(22-15-6-4-3-5-7-15)16-11-14(20-13(2)21)8-9-17(16)19-12/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1934 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.27897	SlogP: 4.29392	Reactive groups: 0

Topological Properties
Globularity: 0.0564091	Sterimol/B1: 2.41513	Sterimol/B2: 3.42507	Sterimol/B3: 3.44145
Sterimol/B4: 8.34434	Sterimol/L: 14.8027

Surface and Volume Properties
Accessible surface: 546.154	Positive charged surface: 325.465	Negative charged surface: 215.298	Volume: 284.75
Hydrophobic surface: 477.744	Hydrophilic surface: 68.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.