MMsINC Database Search


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MMsINC code: MMs01641808

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC)c1ccccc1\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-2-22-16-10-6-3-7-13(16)11-12-17-19-15-9-5-4-8-14(15)18(21)20-17/h3-12H,2H2,1H3,(H,19,20,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0977 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.84276	SlogP: 3.5721	Reactive groups: 0

Topological Properties
Globularity: 0.00549873	Sterimol/B1: 2.20424	Sterimol/B2: 2.37752	Sterimol/B3: 2.37987
Sterimol/B4: 8.90017	Sterimol/L: 15.7297

Surface and Volume Properties
Accessible surface: 554.825	Positive charged surface: 325.308	Negative charged surface: 229.517	Volume: 289.25
Hydrophobic surface: 446.887	Hydrophilic surface: 107.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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.