MMsINC Database Search


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MMsINC code: MMs03065837

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)CC(O)=O)c1CCCCN

InChI:

InChI=1/C22H26N2O4/c1-27-19-9-7-15(13-20(19)28-2)22-16(5-3-4-10-23)17-11-14(12-21(25)26)6-8-18(17)24-22/h6-9,11,13,24H,3-5,10,12,23H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4091 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.33152	SlogP: 3.76054	Reactive groups: 0

Topological Properties
Globularity: 0.126323	Sterimol/B1: 2.43811	Sterimol/B2: 5.8002	Sterimol/B3: 6.28163
Sterimol/B4: 7.46762	Sterimol/L: 18.2544

Surface and Volume Properties
Accessible surface: 692.094	Positive charged surface: 518.475	Negative charged surface: 169.05	Volume: 377.5
Hydrophobic surface: 492.281	Hydrophilic surface: 199.813

Pharmacophoric Properties
Hydrogen bond donors: 4	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.