MMsINC Database Search


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MMsINC code: MMs02382239

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1ccccc1CC1=C(N=C(NC1=O)C)c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-12-19-17(13-7-3-2-4-8-13)15(18(22)20-12)11-14-9-5-6-10-16(14)21/h2-10,21H,11H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3664 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.21767	SlogP: 2.89417	Reactive groups: 0

Topological Properties
Globularity: 0.263546	Sterimol/B1: 2.63282	Sterimol/B2: 4.51366	Sterimol/B3: 4.82899
Sterimol/B4: 7.27541	Sterimol/L: 12.5982

Surface and Volume Properties
Accessible surface: 512.956	Positive charged surface: 321.924	Negative charged surface: 191.032	Volume: 283.25
Hydrophobic surface: 407.202	Hydrophilic surface: 105.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.