MMsINC Database Search


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

MMsINC code: MMs00679512

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)COc3cc(ccc3)C)cc1)cc(cc2)C

InChI:

InChI=1/C23H20N2O3/c1-15-4-3-5-19(12-15)27-14-22(26)24-18-9-7-17(8-10-18)23-25-20-13-16(2)6-11-21(20)28-23/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.15 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.6952	SlogP: 5.12914	Reactive groups: 0

Topological Properties
Globularity: 0.00759109	Sterimol/B1: 2.39562	Sterimol/B2: 2.54121	Sterimol/B3: 3.2577
Sterimol/B4: 7.19796	Sterimol/L: 23.1573

Surface and Volume Properties
Accessible surface: 677.522	Positive charged surface: 404.164	Negative charged surface: 273.358	Volume: 361.625
Hydrophobic surface: 587.919	Hydrophilic surface: 89.603

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.