MMsINC Database Search


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MMsINC code: MMs01367643

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)=112.156 kcal/mol

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

Topological Properties
Globularity: 0.113741	Sterimol/B1: 2.42397	Sterimol/B2: 4.15251	Sterimol/B3: 6.03245
Sterimol/B4: 8.90106	Sterimol/L: 16.0525

Surface and Volume Properties
Accessible surface: 621.931	Positive charged surface: 409.472	Negative charged surface: 212.459	Volume: 323.375
Hydrophobic surface: 443.612	Hydrophilic surface: 178.319

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.