MMsINC Database Search


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MMsINC code: MMs00669655

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(=O)NC(C)(C)C)c1ccccc1C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C21H26N2O3/c1-14-10-15(2)12-16(11-14)22-20(25)17-8-6-7-9-18(17)26-13-19(24)23-21(3,4)5/h6-12H,13H2,1-5H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.689 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.50729	SlogP: 3.84924	Reactive groups: 0

Topological Properties
Globularity: 0.0507744	Sterimol/B1: 2.61278	Sterimol/B2: 4.19292	Sterimol/B3: 5.03849
Sterimol/B4: 8.70211	Sterimol/L: 17.8088

Surface and Volume Properties
Accessible surface: 668.167	Positive charged surface: 436.13	Negative charged surface: 232.036	Volume: 362.25
Hydrophobic surface: 555.085	Hydrophilic surface: 113.082

Pharmacophoric Properties
Hydrogen bond donors: 2	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.