MMsINC Database Search


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MMsINC code: MMs03585536

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\CC(O)c1ccc(nc1)C

InChI:

InChI=1/C19H18N2O2/c1-13-6-7-15(10-21-13)19(23)12-20-11-17-16-5-3-2-4-14(16)8-9-18(17)22/h2-11,19,22-23H,12H2,1H3/b20-11+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.466 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.6223	SlogP: 3.49682	Reactive groups: 0

Topological Properties
Globularity: 0.0210736	Sterimol/B1: 2.82109	Sterimol/B2: 3.28061	Sterimol/B3: 4.28982
Sterimol/B4: 5.76764	Sterimol/L: 17.9739

Surface and Volume Properties
Accessible surface: 579.695	Positive charged surface: 356.183	Negative charged surface: 210.481	Volume: 306.75
Hydrophobic surface: 483.691	Hydrophilic surface: 96.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.