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MMsINC code: MMs02538730

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

OC=1CC(C)(C)C(C(OC)=O)C(=O)C=1/C(=N/Cc1ccccc1)/CC

InChI:

InChI=1/C20H25NO4/c1-5-14(21-12-13-9-7-6-8-10-13)16-15(22)11-20(2,3)17(18(16)23)19(24)25-4/h6-10,17,22H,5,11-12H2,1-4H3/b21-14-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5206 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.94215	SlogP: 3.9043	Reactive groups: 1

Topological Properties
Globularity: 0.206711	Sterimol/B1: 2.53288	Sterimol/B2: 3.92497	Sterimol/B3: 5.27929
Sterimol/B4: 8.66241	Sterimol/L: 15.1927

Surface and Volume Properties
Accessible surface: 576.971	Positive charged surface: 382.073	Negative charged surface: 194.898	Volume: 341.375
Hydrophobic surface: 456.784	Hydrophilic surface: 120.187

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

MMs02538731
NIH-ZINC06529838