MMsINC Database Search


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MMsINC code: MMs00700766

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(NCC=C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C19H16N2O/c1-2-12-20-19(22)16-13-18(14-8-4-3-5-9-14)21-17-11-7-6-10-15(16)17/h2-11,13H,1,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5045 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.01096	SlogP: 3.8176	Reactive groups: 0

Topological Properties
Globularity: 0.0140679	Sterimol/B1: 2.31685	Sterimol/B2: 3.17851	Sterimol/B3: 3.59437
Sterimol/B4: 9.62821	Sterimol/L: 14.6079

Surface and Volume Properties
Accessible surface: 548.713	Positive charged surface: 295.833	Negative charged surface: 242.849	Volume: 293.25
Hydrophobic surface: 434.513	Hydrophilic surface: 114.2

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.