MMsINC Database Search


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MMsINC code: MMs01124111

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CC)c1cc(ccc1O)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H24N2O3/c1-5-25-18-12-14(6-11-17(18)23)13-21-22-19(24)15-7-9-16(10-8-15)20(2,3)4/h6-13,23H,5H2,1-4H3,(H,22,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.273 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.57337	SlogP: 3.8523	Reactive groups: 0

Topological Properties
Globularity: 0.0150729	Sterimol/B1: 2.55025	Sterimol/B2: 3.59471	Sterimol/B3: 3.654
Sterimol/B4: 7.86677	Sterimol/L: 19.8574

Surface and Volume Properties
Accessible surface: 650.436	Positive charged surface: 420.526	Negative charged surface: 229.91	Volume: 344.125
Hydrophobic surface: 446.641	Hydrophilic surface: 203.795

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

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.