MMsINC Database Search


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MMsINC code: MMs01586715

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(C(=O)Nc1ccc(cc1)C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C17H16N2O2/c1-12-3-7-15(8-4-12)19-17(20)13(2)21-16-9-5-14(11-18)6-10-16/h3-10,13H,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7396 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.58375	SlogP: 3.2727	Reactive groups: 0

Topological Properties
Globularity: 0.0434754	Sterimol/B1: 2.70692	Sterimol/B2: 3.53064	Sterimol/B3: 4.33764
Sterimol/B4: 4.46677	Sterimol/L: 19.1178

Surface and Volume Properties
Accessible surface: 551.172	Positive charged surface: 306.198	Negative charged surface: 244.973	Volume: 281
Hydrophobic surface: 409.308	Hydrophilic surface: 141.864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.