MMsINC Database Search


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MMsINC code: MMs00544345

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C(C(=O)Nc1ccccc1C)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8315 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.44998	SlogP: 3.60614	Reactive groups: 0

Topological Properties
Globularity: 0.117348	Sterimol/B1: 2.56211	Sterimol/B2: 3.90033	Sterimol/B3: 5.98285
Sterimol/B4: 6.52633	Sterimol/L: 14.9892

Surface and Volume Properties
Accessible surface: 543.046	Positive charged surface: 294.987	Negative charged surface: 243.728	Volume: 286
Hydrophobic surface: 459.995	Hydrophilic surface: 83.051

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.