MMsINC Database Search


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

MMsINC code: MMs00173701

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C(=O)C2CC2)cc1)CC

InChI:

InChI=1/C23H22N2O4/c1-2-29-23(28)16-9-11-17(12-10-16)24-21(26)14-25-13-19(22(27)15-7-8-15)18-5-3-4-6-20(18)25/h3-6,9-13,15H,2,7-8,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.651 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -4.88793	SlogP: 4.3158	Reactive groups: 0

Topological Properties
Globularity: 0.0628404	Sterimol/B1: 3.38849	Sterimol/B2: 4.90305	Sterimol/B3: 5.74778
Sterimol/B4: 6.54796	Sterimol/L: 20.7983

Surface and Volume Properties
Accessible surface: 705.901	Positive charged surface: 426.562	Negative charged surface: 273.826	Volume: 376.5
Hydrophobic surface: 531.552	Hydrophilic surface: 174.349

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.