MMsINC Database Search


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

MMsINC code: MMs00799620

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H17NO2/c1-2-11-20-16-10-6-9-15(12-16)17(19)18-13-14-7-4-3-5-8-14/h2-10,12H,1,11,13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5271 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.84552	SlogP: 3.4478	Reactive groups: 0

Topological Properties
Globularity: 0.0372632	Sterimol/B1: 3.13021	Sterimol/B2: 4.0029	Sterimol/B3: 4.11107
Sterimol/B4: 4.56328	Sterimol/L: 18.93

Surface and Volume Properties
Accessible surface: 552.757	Positive charged surface: 314.059	Negative charged surface: 238.699	Volume: 277
Hydrophobic surface: 438.094	Hydrophilic surface: 114.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.