MMsINC Database Search


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MMsINC code: MMs01451334

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C(=O)c1cccc(C)c1C)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C18H16N2O3/c1-12-6-5-8-15(13(12)2)18(22)23-11-17(21)20-16-9-4-3-7-14(16)10-19/h3-9H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.639 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.06181	SlogP: 2.97062	Reactive groups: 0

Topological Properties
Globularity: 0.0146489	Sterimol/B1: 2.85495	Sterimol/B2: 3.04338	Sterimol/B3: 5.03231
Sterimol/B4: 5.09329	Sterimol/L: 17.9292

Surface and Volume Properties
Accessible surface: 573.017	Positive charged surface: 328.723	Negative charged surface: 244.294	Volume: 299
Hydrophobic surface: 434.967	Hydrophilic surface: 138.05

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.