MMsINC Database Search


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MMsINC code: MMs01367641

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C19H18N2O4/c1-3-25-18-10-13(7-8-17(18)22)9-14(12-20)19(23)21-15-5-4-6-16(11-15)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)=106.829 kcal/mol

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

Topological Properties
Globularity: 0.0414951	Sterimol/B1: 2.50014	Sterimol/B2: 2.97539	Sterimol/B3: 4.34081
Sterimol/B4: 7.81174	Sterimol/L: 18.3441

Surface and Volume Properties
Accessible surface: 624.327	Positive charged surface: 398.237	Negative charged surface: 226.091	Volume: 323.25
Hydrophobic surface: 441.248	Hydrophilic surface: 183.079

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.