MMsINC Database Search


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

MMsINC code: MMs01447050

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(CC(=O)NCCc1ccc(OC)cc1)c1ccccc1C#N

InChI:

InChI=1/C18H18N2O3/c1-22-16-8-6-14(7-9-16)10-11-20-18(21)13-23-17-5-3-2-4-15(17)12-19/h2-9H,10-11,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4116 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.83851	SlogP: 2.30455	Reactive groups: 0

Topological Properties
Globularity: 0.0303453	Sterimol/B1: 2.82081	Sterimol/B2: 4.60444	Sterimol/B3: 4.66444
Sterimol/B4: 4.81512	Sterimol/L: 20.6781

Surface and Volume Properties
Accessible surface: 607.442	Positive charged surface: 385.871	Negative charged surface: 221.571	Volume: 306.875
Hydrophobic surface: 464.355	Hydrophilic surface: 143.087

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.