MMsINC Database Search


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MMsINC code: MMs01147275

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OC(C)C)\N(Cc1ccccc1)C

InChI:

InChI=1/C20H24N2O3/c1-15(2)25-20(22(3)14-16-9-6-5-7-10-16)21-19(23)17-11-8-12-18(13-17)24-4/h5-13,15H,14H2,1-4H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7187 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.45662	SlogP: 4.0148	Reactive groups: 0

Topological Properties
Globularity: 0.0824765	Sterimol/B1: 2.50001	Sterimol/B2: 3.14246	Sterimol/B3: 4.95771
Sterimol/B4: 8.36533	Sterimol/L: 17.78

Surface and Volume Properties
Accessible surface: 615.43	Positive charged surface: 427.357	Negative charged surface: 188.073	Volume: 350.625
Hydrophobic surface: 546.859	Hydrophilic surface: 68.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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.