MMsINC Database Search


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MMsINC code: MMs00554803

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CCCCC)c1ccc(NC(=O)C(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H28N2O4/c1-3-4-5-16-28-20-12-8-18(9-13-20)24-22(26)21(25)23-15-14-17-6-10-19(27-2)11-7-17/h6-13H,3-5,14-16H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6045 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -5.24909	SlogP: 3.56157	Reactive groups: 0

Topological Properties
Globularity: 0.0121022	Sterimol/B1: 2.77354	Sterimol/B2: 3.05272	Sterimol/B3: 3.43609
Sterimol/B4: 5.09568	Sterimol/L: 27.8112

Surface and Volume Properties
Accessible surface: 752.14	Positive charged surface: 523.899	Negative charged surface: 228.241	Volume: 388.5
Hydrophobic surface: 613.632	Hydrophilic surface: 138.508

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.