MMsINC Database Search


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MMsINC code: MMs02736012

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cccc(OC)c1C(Oc1n(nc(c1)CCC)-c1ccccc1C)=O

InChI:

InChI=1/C22H24N2O4/c1-5-9-16-14-20(24(23-16)17-11-7-6-10-15(17)2)28-22(25)21-18(26-3)12-8-13-19(21)27-4/h6-8,10-14H,5,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.306 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.25572	SlogP: 4.36959	Reactive groups: 0

Topological Properties
Globularity: 0.249239	Sterimol/B1: 2.46909	Sterimol/B2: 5.13095	Sterimol/B3: 6.69729
Sterimol/B4: 10.6179	Sterimol/L: 16.1892

Surface and Volume Properties
Accessible surface: 687.912	Positive charged surface: 473.76	Negative charged surface: 214.152	Volume: 374
Hydrophobic surface: 631.477	Hydrophilic surface: 56.435

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.