MMsINC Database Search


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MMsINC code: MMs01347961

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccccc1)CC(=O)N(CC)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.634 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.03471	SlogP: 3.1659	Reactive groups: 1

Topological Properties
Globularity: 0.0614226	Sterimol/B1: 2.5572	Sterimol/B2: 4.78803	Sterimol/B3: 4.81675
Sterimol/B4: 6.8669	Sterimol/L: 20.9812

Surface and Volume Properties
Accessible surface: 677.356	Positive charged surface: 383.725	Negative charged surface: 286.34	Volume: 379.5
Hydrophobic surface: 542.641	Hydrophilic surface: 134.715

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

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Ions/Tautomers related molecules: no related molecules available.