MMsINC Database Search


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MMsINC code: MMs00121362

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C18H16N2O3/c1-22-17-10-14(9-15(11-19)18(20)21)7-8-16(17)23-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H2,20,21)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7323 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.39844	SlogP: 2.93288	Reactive groups: 1

Topological Properties
Globularity: 0.0673328	Sterimol/B1: 2.28309	Sterimol/B2: 2.93192	Sterimol/B3: 4.43993
Sterimol/B4: 8.37028	Sterimol/L: 18.1636

Surface and Volume Properties
Accessible surface: 576.852	Positive charged surface: 362.59	Negative charged surface: 214.262	Volume: 296.625
Hydrophobic surface: 404.849	Hydrophilic surface: 172.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.