MMsINC Database Search


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

MMsINC code: MMs00847050

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(=O)Cc1ccc(NCc2ccccc2)cc1)CC

InChI:

InChI=1/C17H19NO2/c1-2-20-17(19)12-14-8-10-16(11-9-14)18-13-15-6-4-3-5-7-15/h3-11,18H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9837 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.71965	SlogP: 3.67067	Reactive groups: 1

Topological Properties
Globularity: 0.040123	Sterimol/B1: 3.34009	Sterimol/B2: 3.49348	Sterimol/B3: 3.91732
Sterimol/B4: 4.4931	Sterimol/L: 19.2144

Surface and Volume Properties
Accessible surface: 560.515	Positive charged surface: 367.511	Negative charged surface: 193.004	Volume: 280.25
Hydrophobic surface: 484.275	Hydrophilic surface: 76.24

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.