MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02142291

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7952 kcal/mol

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

Topological Properties
Globularity: 0.0547287	Sterimol/B1: 2.97035	Sterimol/B2: 3.57929	Sterimol/B3: 3.84272
Sterimol/B4: 6.97129	Sterimol/L: 18.2006

Surface and Volume Properties
Accessible surface: 564.563	Positive charged surface: 319.426	Negative charged surface: 245.137	Volume: 296.875
Hydrophobic surface: 364.187	Hydrophilic surface: 200.376

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02142292
MAYBRIDGE-ZINC00153145