MMsINC Database Search


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MMsINC code: MMs01580314

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ncccc1)CC(=O)NC(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C20H24N2O3/c1-14(2)12-16-7-9-17(10-8-16)15(3)22-19(23)13-25-20(24)18-6-4-5-11-21-18/h4-11,14-15H,12-13H2,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0957 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.94865	SlogP: 3.40977	Reactive groups: 0

Topological Properties
Globularity: 0.0381391	Sterimol/B1: 2.44782	Sterimol/B2: 3.32714	Sterimol/B3: 3.54623
Sterimol/B4: 7.75095	Sterimol/L: 20.8223

Surface and Volume Properties
Accessible surface: 654.9	Positive charged surface: 426.239	Negative charged surface: 228.661	Volume: 346
Hydrophobic surface: 495.805	Hydrophilic surface: 159.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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.