MMsINC Database Search


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

MMsINC code: MMs00272079

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O1CCN(CC1)CCOc1cc2c(cc1)cccc2

InChI:

InChI=1/C16H19NO2/c1-2-4-15-13-16(6-5-14(15)3-1)19-12-9-17-7-10-18-11-8-17/h1-6,13H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0695 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.50251	SlogP: 2.5508	Reactive groups: 0

Topological Properties
Globularity: 0.0795749	Sterimol/B1: 3.81376	Sterimol/B2: 3.9356	Sterimol/B3: 4.2127
Sterimol/B4: 4.49323	Sterimol/L: 15.766

Surface and Volume Properties
Accessible surface: 515.371	Positive charged surface: 363.2	Negative charged surface: 141.1	Volume: 263.5
Hydrophobic surface: 496.32	Hydrophilic surface: 19.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00272080
ASINEX-ZINC02470182