MMsINC Database Search


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MMsINC code: MMs00130620

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C19H14N2O2/c1-12-14-8-2-3-10-16(14)23-18(12)19(22)21-15-9-4-6-13-7-5-11-20-17(13)15/h2-11H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1533 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -5.70213	SlogP: 4.54172	Reactive groups: 0

Topological Properties
Globularity: 0.0154093	Sterimol/B1: 2.25306	Sterimol/B2: 2.56974	Sterimol/B3: 3.3635
Sterimol/B4: 7.56751	Sterimol/L: 16.7223

Surface and Volume Properties
Accessible surface: 542.996	Positive charged surface: 322.763	Negative charged surface: 208.714	Volume: 288.25
Hydrophobic surface: 488.662	Hydrophilic surface: 54.334

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.