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MMsINC code: MMs01142908

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC)\NCCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0759 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.49864	SlogP: 3.45027	Reactive groups: 0

Topological Properties
Globularity: 0.0614568	Sterimol/B1: 2.21944	Sterimol/B2: 3.47107	Sterimol/B3: 4.14465
Sterimol/B4: 12.341	Sterimol/L: 16.8575

Surface and Volume Properties
Accessible surface: 674.754	Positive charged surface: 456.978	Negative charged surface: 217.775	Volume: 348.125
Hydrophobic surface: 587.086	Hydrophilic surface: 87.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.