MMsINC Database Search


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MMsINC code: MMs00856249

Type: Neutral
Formula: C₂₃H₂₈N₄O₄

SMILES:

O1CCN(CC1)C(=O)Nc1ccc(cc1)Cc1ccc(NC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C23H28N4O4/c28-22(26-9-13-30-14-10-26)24-20-5-1-18(2-6-20)17-19-3-7-21(8-4-19)25-23(29)27-11-15-31-16-12-27/h1-8H,9-17H2,(H,24,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.758 kcal/mol

Physical Properties
Molecular Weight: 424.501 g/mol	logS: -3.95886	SlogP: 3.00557	Reactive groups: 0

Topological Properties
Globularity: 0.058895	Sterimol/B1: 2.54524	Sterimol/B2: 3.58765	Sterimol/B3: 5.45111
Sterimol/B4: 7.65328	Sterimol/L: 20.3796

Surface and Volume Properties
Accessible surface: 727.753	Positive charged surface: 553.939	Negative charged surface: 173.815	Volume: 405.625
Hydrophobic surface: 630.02	Hydrophilic surface: 97.733

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.