MMsINC Database Search


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MMsINC code: MMs02685042

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1O)\C=C(/C(=O)Nc1cc(OCC)ccc1)\C#N

InChI:

InChI=1/C19H18N2O4/c1-3-25-16-6-4-5-15(11-16)21-19(23)14(12-20)9-13-7-8-17(22)18(10-13)24-2/h4-11,22H,3H2,1-2H3,(H,21,23)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.978 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.31367	SlogP: 3.34518	Reactive groups: 0

Topological Properties
Globularity: 0.0404859	Sterimol/B1: 2.28118	Sterimol/B2: 2.53194	Sterimol/B3: 4.68547
Sterimol/B4: 7.89526	Sterimol/L: 18.4724

Surface and Volume Properties
Accessible surface: 618.922	Positive charged surface: 394.754	Negative charged surface: 224.168	Volume: 321.625
Hydrophobic surface: 440.288	Hydrophilic surface: 178.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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.