MMsINC Database Search


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MMsINC code: MMs00098309

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1ccccc1C)c1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1977 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.41727	SlogP: 4.10394	Reactive groups: 0

Topological Properties
Globularity: 0.0303941	Sterimol/B1: 2.23225	Sterimol/B2: 3.56527	Sterimol/B3: 3.92713
Sterimol/B4: 7.32367	Sterimol/L: 14.7829

Surface and Volume Properties
Accessible surface: 518.515	Positive charged surface: 300.498	Negative charged surface: 213.157	Volume: 278.625
Hydrophobic surface: 481.861	Hydrophilic surface: 36.654

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.