MMsINC Database Search


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MMsINC code: MMs01548956

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1Nc2c(N(C1)C(=O)COC(=O)c1c(C)c(C)c(C)c(C)c1C)cccc2

InChI:

InChI=1/C22H24N2O4/c1-12-13(2)15(4)21(16(5)14(12)3)22(27)28-11-20(26)24-10-19(25)23-17-8-6-7-9-18(17)24/h6-9H,10-11H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.847 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -6.37758	SlogP: 3.3708	Reactive groups: 0

Topological Properties
Globularity: 0.0961316	Sterimol/B1: 3.34923	Sterimol/B2: 4.3018	Sterimol/B3: 5.03439
Sterimol/B4: 5.18347	Sterimol/L: 17.8202

Surface and Volume Properties
Accessible surface: 649.437	Positive charged surface: 380.341	Negative charged surface: 269.097	Volume: 366.875
Hydrophobic surface: 517.73	Hydrophilic surface: 131.707

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.