MMsINC Database Search


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

MMsINC code: MMs01432233

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(CCC)c1ccccc1OCC(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C18H18N2O3/c1-2-11-22-16-5-3-4-6-17(16)23-13-18(21)20-15-9-7-14(12-19)8-10-15/h3-10H,2,11,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2756 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.36198	SlogP: 3.36458	Reactive groups: 0

Topological Properties
Globularity: 0.0178988	Sterimol/B1: 2.5373	Sterimol/B2: 2.56305	Sterimol/B3: 3.02641
Sterimol/B4: 9.53817	Sterimol/L: 17.811

Surface and Volume Properties
Accessible surface: 612.261	Positive charged surface: 375.402	Negative charged surface: 236.859	Volume: 303.75
Hydrophobic surface: 453.339	Hydrophilic surface: 158.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.