MMsINC Database Search


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

MMsINC code: MMs01706402

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O1c2c(OCC1C(=O)NC(C)c1ccc(cc1)-c1ccccc1)cccc2

InChI:

InChI=1/C23H21NO3/c1-16(17-11-13-19(14-12-17)18-7-3-2-4-8-18)24-23(25)22-15-26-20-9-5-6-10-21(20)27-22/h2-14,16,22H,15H2,1H3,(H,24,25)/t16-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.66 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.32854	SlogP: 4.4663	Reactive groups: 0

Topological Properties
Globularity: 0.0463457	Sterimol/B1: 2.25704	Sterimol/B2: 2.25956	Sterimol/B3: 5.37478
Sterimol/B4: 7.28285	Sterimol/L: 20.5509

Surface and Volume Properties
Accessible surface: 641.732	Positive charged surface: 354.112	Negative charged surface: 277.364	Volume: 354
Hydrophobic surface: 568.203	Hydrophilic surface: 73.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.