MMsINC Database Search


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MMsINC code: MMs01442327

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.256 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.18142	SlogP: 3.40212	Reactive groups: 0

Topological Properties
Globularity: 0.045646	Sterimol/B1: 2.21122	Sterimol/B2: 2.64598	Sterimol/B3: 5.21278
Sterimol/B4: 8.61336	Sterimol/L: 21.0194

Surface and Volume Properties
Accessible surface: 700.901	Positive charged surface: 426.017	Negative charged surface: 264.033	Volume: 376.625
Hydrophobic surface: 599.668	Hydrophilic surface: 101.233

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.