MMsINC Database Search


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MMsINC code: MMs01704459

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CC(OCc1ccc(-n2nc(cc2C)C)cc1)=O

InChI:

InChI=1/C22H24N2O4/c1-15-11-16(2)24(23-15)19-8-5-17(6-9-19)14-28-22(25)13-18-7-10-20(26-3)21(12-18)27-4/h5-12H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.663 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.47743	SlogP: 4.05861	Reactive groups: 1

Topological Properties
Globularity: 0.0267135	Sterimol/B1: 2.26573	Sterimol/B2: 3.53463	Sterimol/B3: 4.65782
Sterimol/B4: 6.26427	Sterimol/L: 22.2857

Surface and Volume Properties
Accessible surface: 711.302	Positive charged surface: 493.37	Negative charged surface: 217.932	Volume: 377.5
Hydrophobic surface: 637.935	Hydrophilic surface: 73.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.