MMsINC Database Search


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MMsINC code: MMs02171627

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O1CCN(CC1)c1cc(OCC)c(NC(=O)Cc2ccccc2)cc1OCC

InChI:

InChI=1/C22H28N2O4/c1-3-27-20-16-19(24-10-12-26-13-11-24)21(28-4-2)15-18(20)23-22(25)14-17-8-6-5-7-9-17/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.571 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.39041	SlogP: 3.50177	Reactive groups: 0

Topological Properties
Globularity: 0.0723533	Sterimol/B1: 2.03312	Sterimol/B2: 3.11293	Sterimol/B3: 4.42984
Sterimol/B4: 11.9662	Sterimol/L: 17.3694

Surface and Volume Properties
Accessible surface: 711.738	Positive charged surface: 538.876	Negative charged surface: 172.863	Volume: 383.75
Hydrophobic surface: 606.133	Hydrophilic surface: 105.605

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.