MMsINC Database Search


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MMsINC code: MMs01744428

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)CC(C)c1ccccc1)C

InChI:

InChI=1/C20H25NO3/c1-14(16-8-6-5-7-9-16)12-20(22)21-15(2)17-10-11-18(23-3)19(13-17)24-4/h5-11,13-15H,12H2,1-4H3,(H,21,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6328 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.18549	SlogP: 4.1703	Reactive groups: 0

Topological Properties
Globularity: 0.0858959	Sterimol/B1: 2.52799	Sterimol/B2: 3.25044	Sterimol/B3: 5.35262
Sterimol/B4: 6.94677	Sterimol/L: 17.6351

Surface and Volume Properties
Accessible surface: 630.811	Positive charged surface: 445.22	Negative charged surface: 185.591	Volume: 337.625
Hydrophobic surface: 545.24	Hydrophilic surface: 85.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.