MMsINC Database Search


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

MMsINC code: MMs01616101

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CC(=O)NCc1ccccc1OC)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C23H23NO3/c1-26-21-13-7-6-12-20(21)16-24-23(25)17-27-22-14-8-5-11-19(22)15-18-9-3-2-4-10-18/h2-14H,15-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4917 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.22904	SlogP: 4.24757	Reactive groups: 0

Topological Properties
Globularity: 0.0892285	Sterimol/B1: 2.17709	Sterimol/B2: 4.04999	Sterimol/B3: 6.15908
Sterimol/B4: 7.36902	Sterimol/L: 17.4704

Surface and Volume Properties
Accessible surface: 672.314	Positive charged surface: 433.807	Negative charged surface: 238.507	Volume: 365.875
Hydrophobic surface: 623.421	Hydrophilic surface: 48.893

Pharmacophoric Properties
Hydrogen bond donors: 1	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.