MMsINC Database Search


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MMsINC code: MMs03202373

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)CC(C(C)(C)C)C(=O)n1ccnc1

InChI:

InChI=1/C17H22N2O2/c1-17(2,3)15(16(20)19-9-8-18-12-19)11-13-6-5-7-14(10-13)21-4/h5-10,12,15H,11H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.105 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.77952	SlogP: 3.43687	Reactive groups: 0

Topological Properties
Globularity: 0.171636	Sterimol/B1: 2.32247	Sterimol/B2: 3.60576	Sterimol/B3: 4.28222
Sterimol/B4: 8.78505	Sterimol/L: 13.6518

Surface and Volume Properties
Accessible surface: 523.53	Positive charged surface: 360.033	Negative charged surface: 163.498	Volume: 292.875
Hydrophobic surface: 417.641	Hydrophilic surface: 105.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.