MMsINC Database Search


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MMsINC code: MMs02626637

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N2C(=CC(C(=O)CC)=C1C)c1nc3c(cc1C2)cccc3

InChI:

InChI=1/C19H16N2O2/c1-3-17(22)14-9-16-18-13(10-21(16)19(23)11(14)2)8-12-6-4-5-7-15(12)20-18/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4877 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.08193	SlogP: 3.4935	Reactive groups: 1

Topological Properties
Globularity: 0.0110881	Sterimol/B1: 2.47728	Sterimol/B2: 2.53438	Sterimol/B3: 2.56118
Sterimol/B4: 8.27155	Sterimol/L: 15.5812

Surface and Volume Properties
Accessible surface: 535.209	Positive charged surface: 331.605	Negative charged surface: 198.666	Volume: 292.875
Hydrophobic surface: 424.195	Hydrophilic surface: 111.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.