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MMsINC code: MMs01734515

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O=C1C(C(OC)=O)C(CC(=O)C1/C(=N\Cc1ccccc1)/CC)(C)C

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/h6-10,16-17H,5,11-12H2,1-4H3/b21-14-/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5269 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.84049	SlogP: 3.2775	Reactive groups: 0

Topological Properties
Globularity: 0.225782	Sterimol/B1: 2.28202	Sterimol/B2: 2.40496	Sterimol/B3: 6.98168
Sterimol/B4: 8.18433	Sterimol/L: 14.5568

Surface and Volume Properties
Accessible surface: 594.531	Positive charged surface: 394.402	Negative charged surface: 200.129	Volume: 339.75
Hydrophobic surface: 474.438	Hydrophilic surface: 120.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01734517
IBS-ZINC00294486