MMsINC Database Search


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MMsINC code: MMs00877917

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1c2c(cc(OCC(=O)NCc3ncccc3)cc2)C(=O)CC12CCCCC2

InChI:

InChI=1/C22H24N2O4/c25-19-13-22(9-3-1-4-10-22)28-20-8-7-17(12-18(19)20)27-15-21(26)24-14-16-6-2-5-11-23-16/h2,5-8,11-12H,1,3-4,9-10,13-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1477 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.1277	SlogP: 3.7113	Reactive groups: 0

Topological Properties
Globularity: 0.0340939	Sterimol/B1: 2.40712	Sterimol/B2: 3.92154	Sterimol/B3: 4.9392
Sterimol/B4: 5.73845	Sterimol/L: 20.2191

Surface and Volume Properties
Accessible surface: 671.784	Positive charged surface: 452.163	Negative charged surface: 219.621	Volume: 366.375
Hydrophobic surface: 552.11	Hydrophilic surface: 119.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.