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MMsINC code: MMs01339087

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C(=O)c1cc(cc(NC(=O)CN2CCc3c(C2)cccc3)c1)C(OC)=O)C

InChI:

InChI=1/C21H22N2O5/c1-27-20(25)16-9-17(21(26)28-2)11-18(10-16)22-19(24)13-23-8-7-14-5-3-4-6-15(14)12-23/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.914 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.20009	SlogP: 2.52297	Reactive groups: 0

Topological Properties
Globularity: 0.084947	Sterimol/B1: 1.969	Sterimol/B2: 3.23318	Sterimol/B3: 5.72065
Sterimol/B4: 9.31149	Sterimol/L: 18.8897

Surface and Volume Properties
Accessible surface: 675.056	Positive charged surface: 488.449	Negative charged surface: 186.607	Volume: 361.125
Hydrophobic surface: 554.611	Hydrophilic surface: 120.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01339088
ENAMINE-ZINC03264996