MMsINC Database Search


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

MMsINC code: MMs00493029

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H17NO/c1-13-6-8-15(9-7-13)17(19)18-11-10-14-4-2-3-5-16(14)12-18/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0036 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.85071	SlogP: 3.45989	Reactive groups: 0

Topological Properties
Globularity: 0.098154	Sterimol/B1: 3.14576	Sterimol/B2: 3.87269	Sterimol/B3: 4.03198
Sterimol/B4: 6.11876	Sterimol/L: 13.9776

Surface and Volume Properties
Accessible surface: 488.063	Positive charged surface: 297.562	Negative charged surface: 190.501	Volume: 259.125
Hydrophobic surface: 455.012	Hydrophilic surface: 33.051

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.