MMsINC Database Search


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

MMsINC code: MMs00512465

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C23H21NO3/c25-23(24-15-18-11-13-21-22(14-18)27-16-26-21)20-9-5-4-8-19(20)12-10-17-6-2-1-3-7-17/h1-9,11,13-14H,10,12,15-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8405 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.74531	SlogP: 4.39684	Reactive groups: 0

Topological Properties
Globularity: 0.0427532	Sterimol/B1: 2.56278	Sterimol/B2: 3.21416	Sterimol/B3: 4.39705
Sterimol/B4: 10.1279	Sterimol/L: 18.9551

Surface and Volume Properties
Accessible surface: 644.863	Positive charged surface: 386.652	Negative charged surface: 258.212	Volume: 355.125
Hydrophobic surface: 566.525	Hydrophilic surface: 78.338

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.