MMsINC Database Search


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

MMsINC code: MMs00847010

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)c1ccc(cc1)CNCc1ccccc1

InChI:

InChI=1/C15H15NO2/c17-15(18)14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.196 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.86268	SlogP: 3.2074	Reactive groups: 0

Topological Properties
Globularity: 0.105799	Sterimol/B1: 2.19441	Sterimol/B2: 3.41902	Sterimol/B3: 4.48712
Sterimol/B4: 5.32046	Sterimol/L: 15.5901

Surface and Volume Properties
Accessible surface: 498.617	Positive charged surface: 291.981	Negative charged surface: 206.636	Volume: 245.25
Hydrophobic surface: 377.79	Hydrophilic surface: 120.827

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.