MMsINC Database Search


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

MMsINC code: MMs02846580

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(Cc1ncccc1)C(=O)C(CCCC)(CC)C

InChI:

InChI=1/C15H23NO2/c1-4-6-10-15(3,5-2)14(17)18-12-13-9-7-8-11-16-13/h7-9,11H,4-6,10,12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.33494	SlogP: 3.9977	Reactive groups: 0

Topological Properties
Globularity: 0.0826005	Sterimol/B1: 3.52193	Sterimol/B2: 3.57138	Sterimol/B3: 4.13354
Sterimol/B4: 4.93998	Sterimol/L: 17.0767

Surface and Volume Properties
Accessible surface: 515.961	Positive charged surface: 353.574	Negative charged surface: 162.387	Volume: 268.875
Hydrophobic surface: 414.914	Hydrophilic surface: 101.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.