MMsINC Database Search


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MMsINC code: MMs01661517

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2ccc(OCCC(C)C)cc2)cc1

InChI:

InChI=1/C22H28N2O3/c1-17(2)11-14-27-21-9-3-18(4-10-21)22(25)23-19-5-7-20(8-6-19)24-12-15-26-16-13-24/h3-10,17H,11-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.694 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -5.18356	SlogP: 4.2004	Reactive groups: 0

Topological Properties
Globularity: 0.0152464	Sterimol/B1: 2.73904	Sterimol/B2: 3.58535	Sterimol/B3: 3.80764
Sterimol/B4: 5.3883	Sterimol/L: 22.5601

Surface and Volume Properties
Accessible surface: 685.871	Positive charged surface: 482.557	Negative charged surface: 203.314	Volume: 372.625
Hydrophobic surface: 573.539	Hydrophilic surface: 112.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.