MMsINC Database Search


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

MMsINC code: MMs02693171

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CCc2c(C1)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H19NO/c1-13-9-14(2)11-17(10-13)18(20)19-8-7-15-5-3-4-6-16(15)12-19/h3-6,9-11H,7-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1853 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.32463	SlogP: 3.76831	Reactive groups: 0

Topological Properties
Globularity: 0.16797	Sterimol/B1: 2.48203	Sterimol/B2: 3.29484	Sterimol/B3: 5.70392
Sterimol/B4: 5.98722	Sterimol/L: 13.7392

Surface and Volume Properties
Accessible surface: 517.182	Positive charged surface: 316.62	Negative charged surface: 200.562	Volume: 277.125
Hydrophobic surface: 485.211	Hydrophilic surface: 31.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.