MMsINC Database Search


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MMsINC code: MMs00159006

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC

InChI:

InChI=1/C21H22N2O5/c1-4-23-15-8-6-5-7-14(15)19(24)18(21(23)26)20(25)22-12-13-9-10-16(27-2)17(11-13)28-3/h5-11,24H,4,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7735 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.16131	SlogP: 2.9222	Reactive groups: 0

Topological Properties
Globularity: 0.086068	Sterimol/B1: 2.32358	Sterimol/B2: 4.20632	Sterimol/B3: 4.64153
Sterimol/B4: 7.87552	Sterimol/L: 17.2021

Surface and Volume Properties
Accessible surface: 658.376	Positive charged surface: 452	Negative charged surface: 206.376	Volume: 360.75
Hydrophobic surface: 515.206	Hydrophilic surface: 143.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.