MMsINC Database Search


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

MMsINC code: MMs03314419

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C18H22N2O2/c1-2-3-4-13-22-17-7-5-16(6-8-17)18(21)20-14-15-9-11-19-12-10-15/h5-12H,2-4,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9632 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.65057	SlogP: 3.847	Reactive groups: 0

Topological Properties
Globularity: 0.0294537	Sterimol/B1: 2.84715	Sterimol/B2: 3.62144	Sterimol/B3: 3.6237
Sterimol/B4: 7.59706	Sterimol/L: 18.7185

Surface and Volume Properties
Accessible surface: 614.841	Positive charged surface: 434.901	Negative charged surface: 179.94	Volume: 309.75
Hydrophobic surface: 521.789	Hydrophilic surface: 93.052

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.