MMsINC Database Search


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MMsINC code: MMs03202368

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(C(C)(C)C)C(=O)n1ccnc1

InChI:

InChI=1/C17H22N2O2/c1-17(2,3)15(16(20)19-10-9-18-12-19)11-13-5-7-14(21-4)8-6-13/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)=89.8201 kcal/mol

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

Topological Properties
Globularity: 0.154278	Sterimol/B1: 2.32126	Sterimol/B2: 3.18948	Sterimol/B3: 4.37115
Sterimol/B4: 8.82557	Sterimol/L: 14.4318

Surface and Volume Properties
Accessible surface: 522.323	Positive charged surface: 359.462	Negative charged surface: 162.861	Volume: 293.375
Hydrophobic surface: 416.584	Hydrophilic surface: 105.739

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.