MMsINC Database Search


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MMsINC code: MMs00729683

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

o1c2cc(NC(=O)CCCN3C(=O)CCC3=O)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-27-18-11-14-13-5-2-3-6-16(13)28-17(14)12-15(18)22-19(24)7-4-10-23-20(25)8-9-21(23)26/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1752 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.37962	SlogP: 3.4623	Reactive groups: 0

Topological Properties
Globularity: 0.029681	Sterimol/B1: 2.51903	Sterimol/B2: 3.51206	Sterimol/B3: 4.21752
Sterimol/B4: 9.68819	Sterimol/L: 19.6807

Surface and Volume Properties
Accessible surface: 656.536	Positive charged surface: 424.325	Negative charged surface: 221.5	Volume: 350.375
Hydrophobic surface: 517.959	Hydrophilic surface: 138.577

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: no related molecules available.