MMsINC Database Search


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MMsINC code: MMs00487825

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)CC#N)c1ccccc1C

InChI:

InChI=1/C17H16N2O2/c1-13-4-2-3-5-16(13)21-12-17(20)19-15-8-6-14(7-9-15)10-11-18/h2-9H,10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5458 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.00456	SlogP: 3.07857	Reactive groups: 0

Topological Properties
Globularity: 0.0190219	Sterimol/B1: 2.0232	Sterimol/B2: 2.47719	Sterimol/B3: 3.9691
Sterimol/B4: 6.56365	Sterimol/L: 18.5744

Surface and Volume Properties
Accessible surface: 551.634	Positive charged surface: 328.269	Negative charged surface: 223.366	Volume: 279.625
Hydrophobic surface: 427.22	Hydrophilic surface: 124.414

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.