MMsINC Database Search


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

MMsINC code: MMs02364195

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O1C(CC(N=C1CC(O)(C)c1ncccc1)(C)C)C

InChI:

InChI=1/C15H22N2O2/c1-11-9-14(2,3)17-13(19-11)10-15(4,18)12-7-5-6-8-16-12/h5-8,11,18H,9-10H2,1-4H3/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6789 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.09499	SlogP: 2.9766	Reactive groups: 0

Topological Properties
Globularity: 0.0868811	Sterimol/B1: 2.42021	Sterimol/B2: 3.26475	Sterimol/B3: 3.89016
Sterimol/B4: 7.06389	Sterimol/L: 14.5942

Surface and Volume Properties
Accessible surface: 503.77	Positive charged surface: 361.903	Negative charged surface: 141.867	Volume: 270.125
Hydrophobic surface: 389.886	Hydrophilic surface: 113.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.