MMsINC Database Search


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

MMsINC code: MMs00372890

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(NC(=O)c2ccccc2C)ccc1O)C

InChI:

InChI=1/C23H20N2O3/c1-13-6-4-5-7-17(13)22(27)24-16-8-9-20(26)18(12-16)23-25-19-10-14(2)15(3)11-21(19)28-23/h4-12,26H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.268 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.73035	SlogP: 5.37796	Reactive groups: 0

Topological Properties
Globularity: 0.0132623	Sterimol/B1: 2.54902	Sterimol/B2: 2.55376	Sterimol/B3: 3.78527
Sterimol/B4: 9.2942	Sterimol/L: 18.9314

Surface and Volume Properties
Accessible surface: 651.881	Positive charged surface: 392.043	Negative charged surface: 259.838	Volume: 359.875
Hydrophobic surface: 550.999	Hydrophilic surface: 100.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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.