MMsINC Database Search


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MMsINC code: MMs02890646

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(c1cc(ccc1)\C=C(/C(=O)NCC=C)\C#N)c1ccccc1

InChI:

InChI=1/C19H16N2O2/c1-2-11-21-19(22)16(14-20)12-15-7-6-10-18(13-15)23-17-8-4-3-5-9-17/h2-10,12-13H,1,11H2,(H,21,22)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6579 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.70273	SlogP: 3.68808	Reactive groups: 0

Topological Properties
Globularity: 0.0580563	Sterimol/B1: 3.17434	Sterimol/B2: 3.54524	Sterimol/B3: 4.43341
Sterimol/B4: 6.90455	Sterimol/L: 18.1976

Surface and Volume Properties
Accessible surface: 586.22	Positive charged surface: 316.559	Negative charged surface: 269.661	Volume: 306.625
Hydrophobic surface: 427.879	Hydrophilic surface: 158.341

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.