MMsINC Database Search


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MMsINC code: MMs01404488

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)c1ccc(cc1)C#N)C

InChI:

InChI=1/C14H16N2O2/c1-10-8-16(9-11(2)18-10)14(17)13-5-3-12(7-15)4-6-13/h3-6,10-11H,8-9H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3287 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.72185	SlogP: 1.80768	Reactive groups: 0

Topological Properties
Globularity: 0.131742	Sterimol/B1: 1.969	Sterimol/B2: 2.75954	Sterimol/B3: 4.27673
Sterimol/B4: 7.17135	Sterimol/L: 14.0553

Surface and Volume Properties
Accessible surface: 471.54	Positive charged surface: 292.5	Negative charged surface: 179.039	Volume: 243.375
Hydrophobic surface: 311.567	Hydrophilic surface: 159.973

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.