MMsINC Database Search


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MMsINC code: MMs02301523

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O1C(c2ccccc2)C(=O)N(CCC#N)C1c1ccccc1

InChI:

InChI=1/C18H16N2O2/c19-12-7-13-20-17(21)16(14-8-3-1-4-9-14)22-18(20)15-10-5-2-6-11-15/h1-6,8-11,16,18H,7,13H2/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3776 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.62442	SlogP: 3.38998	Reactive groups: 0

Topological Properties
Globularity: 0.143714	Sterimol/B1: 3.13003	Sterimol/B2: 4.11176	Sterimol/B3: 4.65868
Sterimol/B4: 6.97613	Sterimol/L: 13.543

Surface and Volume Properties
Accessible surface: 539.576	Positive charged surface: 296.084	Negative charged surface: 243.492	Volume: 290.5
Hydrophobic surface: 416.294	Hydrophilic surface: 123.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.