MMsINC Database Search


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MMsINC code: MMs01557387

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1Nc2c(N(C(=O)COC(=O)c3cc(C)c(cc3)C)C1(C)C)cccc2

InChI:

InChI=1/C21H22N2O4/c1-13-9-10-15(11-14(13)2)19(25)27-12-18(24)23-17-8-6-5-7-16(17)22-20(26)21(23,3)4/h5-11H,12H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.389 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.61024	SlogP: 3.22414	Reactive groups: 0

Topological Properties
Globularity: 0.0341709	Sterimol/B1: 2.85035	Sterimol/B2: 3.97724	Sterimol/B3: 4.12665
Sterimol/B4: 7.08575	Sterimol/L: 16.7462

Surface and Volume Properties
Accessible surface: 619.565	Positive charged surface: 364.332	Negative charged surface: 255.233	Volume: 351.375
Hydrophobic surface: 471.876	Hydrophilic surface: 147.689

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.