MMsINC Database Search


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

MMsINC code: MMs01456368

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CCC(CC1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H23NO/c1-11-4-8-15(9-5-11)17-16(18)14-7-6-12(2)13(3)10-14/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,17,18)/t11-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7136 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -4.46521	SlogP: 3.61194	Reactive groups: 0

Topological Properties
Globularity: 0.0775807	Sterimol/B1: 2.39138	Sterimol/B2: 3.86603	Sterimol/B3: 3.96757
Sterimol/B4: 5.94266	Sterimol/L: 13.9949

Surface and Volume Properties
Accessible surface: 502.808	Positive charged surface: 332.469	Negative charged surface: 170.338	Volume: 268.5
Hydrophobic surface: 451.562	Hydrophilic surface: 51.246

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