MMsINC Database Search


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MMsINC code: MMs03042819

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1c(cccc1OC)-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.447 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.43052	SlogP: 4.14009	Reactive groups: 0

Topological Properties
Globularity: 0.209538	Sterimol/B1: 2.0545	Sterimol/B2: 3.50198	Sterimol/B3: 6.03796
Sterimol/B4: 11.6001	Sterimol/L: 15.0114

Surface and Volume Properties
Accessible surface: 654.734	Positive charged surface: 493.928	Negative charged surface: 157.423	Volume: 375.75
Hydrophobic surface: 503.076	Hydrophilic surface: 151.658

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.