MMsINC Database Search


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MMsINC code: MMs01546751

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)C(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C21H22N2O4/c1-10-17(13(4)24)11(2)23-19(10)21(26)27-14(5)20(25)18-12(3)22-16-9-7-6-8-15(16)18/h6-9,14,22-23H,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8132 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.17863	SlogP: 4.05206	Reactive groups: 0

Topological Properties
Globularity: 0.072351	Sterimol/B1: 2.39513	Sterimol/B2: 3.82378	Sterimol/B3: 5.50039
Sterimol/B4: 6.3436	Sterimol/L: 18.9225

Surface and Volume Properties
Accessible surface: 648.641	Positive charged surface: 360.36	Negative charged surface: 285.002	Volume: 357.25
Hydrophobic surface: 485.974	Hydrophilic surface: 162.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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.