MMsINC Database Search


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MMsINC code: MMs03954549

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(CCOc1ccccc1)c1ccc(cc1OC)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C19H18N2O4/c1-23-18-12-14(11-15(13-20)19(21)22)7-8-17(18)25-10-9-24-16-5-3-2-4-6-16/h2-8,11-12H,9-10H2,1H3,(H2,21,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.446 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.47526	SlogP: 2.54528	Reactive groups: 1

Topological Properties
Globularity: 0.0317456	Sterimol/B1: 2.2539	Sterimol/B2: 2.2554	Sterimol/B3: 4.46362
Sterimol/B4: 8.16967	Sterimol/L: 20.204

Surface and Volume Properties
Accessible surface: 625.375	Positive charged surface: 397.043	Negative charged surface: 228.333	Volume: 324.375
Hydrophobic surface: 449.967	Hydrophilic surface: 175.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.