MMsINC Database Search


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MMsINC code: MMs00337888

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccccc1N(CC1=Cc2cc(OC)ccc2NC1=O)C(=O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.035 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.62688	SlogP: 3.7285	Reactive groups: 0

Topological Properties
Globularity: 0.124313	Sterimol/B1: 2.34591	Sterimol/B2: 2.76268	Sterimol/B3: 6.07626
Sterimol/B4: 8.28992	Sterimol/L: 16.1893

Surface and Volume Properties
Accessible surface: 601.217	Positive charged surface: 424.145	Negative charged surface: 177.073	Volume: 371.5
Hydrophobic surface: 483.625	Hydrophilic surface: 117.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.