MMsINC Database Search


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MMsINC code: MMs00337887

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.732 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.94033	SlogP: 3.8726	Reactive groups: 0

Topological Properties
Globularity: 0.138113	Sterimol/B1: 2.39835	Sterimol/B2: 3.10399	Sterimol/B3: 6.26022
Sterimol/B4: 7.95883	Sterimol/L: 16.8929

Surface and Volume Properties
Accessible surface: 630.214	Positive charged surface: 453.487	Negative charged surface: 176.727	Volume: 368.75
Hydrophobic surface: 520.092	Hydrophilic surface: 110.122

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.