MMsINC Database Search


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MMsINC code: MMs02667044

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(CC)c1cc(ccc1)\C=C(/C(=O)NC1CC1)\C#N

InChI:

InChI=1/C15H16N2O2/c1-2-19-14-5-3-4-11(9-14)8-12(10-16)15(18)17-13-6-7-13/h3-5,8-9,13H,2,6-7H2,1H3,(H,17,18)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4529 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.35376	SlogP: 2.27088	Reactive groups: 0

Topological Properties
Globularity: 0.068971	Sterimol/B1: 2.54612	Sterimol/B2: 3.63938	Sterimol/B3: 4.9537
Sterimol/B4: 6.36785	Sterimol/L: 15.5057

Surface and Volume Properties
Accessible surface: 531.085	Positive charged surface: 336.805	Negative charged surface: 194.28	Volume: 259.375
Hydrophobic surface: 359.672	Hydrophilic surface: 171.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.