MMsINC Database Search


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MMsINC code: MMs02990206

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)c1cc(ccc1)C

InChI:

InChI=1/C18H16N2O/c1-12-6-5-7-14(10-12)18(21)20-17-11-13(2)19-16-9-4-3-8-15(16)17/h3-11H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1268 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.73072	SlogP: 4.10394	Reactive groups: 0

Topological Properties
Globularity: 0.0191828	Sterimol/B1: 2.52891	Sterimol/B2: 3.30403	Sterimol/B3: 4.53584
Sterimol/B4: 6.3281	Sterimol/L: 15.6348

Surface and Volume Properties
Accessible surface: 523.311	Positive charged surface: 296.658	Negative charged surface: 221.786	Volume: 277.625
Hydrophobic surface: 475.54	Hydrophilic surface: 47.771

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.