MMsINC Database Search


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MMsINC code: MMs01522684

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)C#N)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H16N2O2/c1-12-6-7-16(8-13(12)2)21-11-17(20)19-15-5-3-4-14(9-15)10-18/h3-9H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1775 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.73046	SlogP: 3.19262	Reactive groups: 0

Topological Properties
Globularity: 0.0160981	Sterimol/B1: 2.75325	Sterimol/B2: 3.16284	Sterimol/B3: 3.30787
Sterimol/B4: 6.26167	Sterimol/L: 17.2982

Surface and Volume Properties
Accessible surface: 561.413	Positive charged surface: 321.233	Negative charged surface: 240.18	Volume: 279.625
Hydrophobic surface: 426.089	Hydrophilic surface: 135.324

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.