MMsINC Database Search


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MMsINC code: MMs00477183

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H26N2O4/c1-5-27-17-11-9-15(10-12-17)20(24)23-19(14(2)3)21(25)22-16-7-6-8-18(13-16)26-4/h6-14,19H,5H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.549 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.68616	SlogP: 3.487	Reactive groups: 0

Topological Properties
Globularity: 0.040685	Sterimol/B1: 2.44326	Sterimol/B2: 3.56251	Sterimol/B3: 3.87178
Sterimol/B4: 8.36065	Sterimol/L: 21.1506

Surface and Volume Properties
Accessible surface: 679.323	Positive charged surface: 450.024	Negative charged surface: 229.298	Volume: 365.625
Hydrophobic surface: 547.663	Hydrophilic surface: 131.66

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.