MMsINC Database Search


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

MMsINC code: MMs02138373

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1C(CN(Cc2ccccc2)C1=O)COc1ccc(cc1)C

InChI:

InChI=1/C18H19NO3/c1-14-7-9-16(10-8-14)21-13-17-12-19(18(20)22-17)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7039 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.96932	SlogP: 3.66122	Reactive groups: 0

Topological Properties
Globularity: 0.0766893	Sterimol/B1: 3.63512	Sterimol/B2: 3.7932	Sterimol/B3: 3.84565
Sterimol/B4: 6.37198	Sterimol/L: 15.4467

Surface and Volume Properties
Accessible surface: 569.878	Positive charged surface: 350.702	Negative charged surface: 219.176	Volume: 296.375
Hydrophobic surface: 496.455	Hydrophilic surface: 73.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.