MMsINC Database Search


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MMsINC code: MMs02142293

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC(=O)CC(CC(=O)Nc1ccc(cc1)C#N)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c19-12-13-6-8-16(9-7-13)20-17(21)10-15(11-18(22)23)14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8676 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.40151	SlogP: 3.14538	Reactive groups: 0

Topological Properties
Globularity: 0.0871178	Sterimol/B1: 2.54046	Sterimol/B2: 3.48588	Sterimol/B3: 4.0563
Sterimol/B4: 9.02229	Sterimol/L: 16.0517

Surface and Volume Properties
Accessible surface: 554.832	Positive charged surface: 314.65	Negative charged surface: 240.182	Volume: 294.75
Hydrophobic surface: 350.027	Hydrophilic surface: 204.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02142294
MAYBRIDGE-ZINC00153147