MMsINC Database Search


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MMsINC code: MMs00536895

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H26N2O3/c1-15-10-12-17(13-11-15)22-19(24)18(14-16-8-6-5-7-9-16)23-20(25)26-21(2,3)4/h5-13,18H,14H2,1-4H3,(H,22,24)(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.094 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.12128	SlogP: 4.06949	Reactive groups: 0

Topological Properties
Globularity: 0.0456413	Sterimol/B1: 3.32144	Sterimol/B2: 3.75514	Sterimol/B3: 4.46302
Sterimol/B4: 6.52376	Sterimol/L: 17.5925

Surface and Volume Properties
Accessible surface: 629.844	Positive charged surface: 397.905	Negative charged surface: 231.939	Volume: 359.25
Hydrophobic surface: 522.261	Hydrophilic surface: 107.583

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