MMsINC Database Search


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

MMsINC code: MMs00178104

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1C(CC(CC1C)C)C

InChI:

InChI=1/C18H22N2O2/c1-12-9-13(2)20(14(3)10-12)18(21)16-11-17(22-19-16)15-7-5-4-6-8-15/h4-8,11-14H,9-10H2,1-3H3/t12-,13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.825 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.54326	SlogP: 3.9907	Reactive groups: 0

Topological Properties
Globularity: 0.0743586	Sterimol/B1: 2.4997	Sterimol/B2: 2.62163	Sterimol/B3: 5.48403
Sterimol/B4: 5.52009	Sterimol/L: 17.164

Surface and Volume Properties
Accessible surface: 547.775	Positive charged surface: 331.07	Negative charged surface: 216.705	Volume: 297.75
Hydrophobic surface: 444.306	Hydrophilic surface: 103.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.