MMsINC Database Search


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

MMsINC code: MMs01936547

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)C(=O)c1ccccc1C

InChI:

InChI=1/C19H21NO3/c1-13-6-4-5-7-16(13)19(21)20-9-8-14-10-17(22-2)18(23-3)11-15(14)12-20/h4-7,10-11H,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.164 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.95147	SlogP: 3.47709	Reactive groups: 0

Topological Properties
Globularity: 0.14497	Sterimol/B1: 2.1791	Sterimol/B2: 3.14463	Sterimol/B3: 5.90196
Sterimol/B4: 7.74453	Sterimol/L: 14.6297

Surface and Volume Properties
Accessible surface: 561.954	Positive charged surface: 408.782	Negative charged surface: 153.172	Volume: 310.5
Hydrophobic surface: 519.714	Hydrophilic surface: 42.24

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: no related molecules available.