MMsINC Database Search


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MMsINC code: MMs00115592

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)Nc1cc(ccc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4029 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.04525	SlogP: 3.66732	Reactive groups: 1

Topological Properties
Globularity: 0.0881664	Sterimol/B1: 3.77826	Sterimol/B2: 3.99999	Sterimol/B3: 4.29605
Sterimol/B4: 6.28492	Sterimol/L: 15.481

Surface and Volume Properties
Accessible surface: 542.71	Positive charged surface: 315.559	Negative charged surface: 222.151	Volume: 288.375
Hydrophobic surface: 431.097	Hydrophilic surface: 111.613

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.