MMsINC Database Search


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MMsINC code: MMs00808912

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)CCC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C22H28N2O4/c1-27-19-7-3-17(4-8-19)13-15-23-21(25)11-12-22(26)24-16-14-18-5-9-20(28-2)10-6-18/h3-10H,11-16H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3584 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -3.45902	SlogP: 2.50154	Reactive groups: 0

Topological Properties
Globularity: 0.0193204	Sterimol/B1: 2.34629	Sterimol/B2: 2.53628	Sterimol/B3: 4.47986
Sterimol/B4: 4.89835	Sterimol/L: 27.283

Surface and Volume Properties
Accessible surface: 756.684	Positive charged surface: 550.292	Negative charged surface: 206.392	Volume: 389.625
Hydrophobic surface: 636.807	Hydrophilic surface: 119.877

Pharmacophoric Properties
Hydrogen bond donors: 2	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.