MMsINC Database Search


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MMsINC code: MMs01544270

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2cccc(C)c2C)C)cc1

InChI:

InChI=1/C22H26N2O4/c1-15-5-4-6-20(16(15)2)22(26)28-17(3)21(25)23-18-7-9-19(10-8-18)24-11-13-27-14-12-24/h4-10,17H,11-14H2,1-3H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.873 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.25698	SlogP: 3.32404	Reactive groups: 0

Topological Properties
Globularity: 0.037854	Sterimol/B1: 3.05225	Sterimol/B2: 3.0595	Sterimol/B3: 4.99448
Sterimol/B4: 6.35182	Sterimol/L: 21.1031

Surface and Volume Properties
Accessible surface: 679.982	Positive charged surface: 459.737	Negative charged surface: 220.245	Volume: 376.875
Hydrophobic surface: 577.974	Hydrophilic surface: 102.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.