MMsINC Database Search


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MMsINC code: MMs01873113

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.77 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.2104	SlogP: 2.8201	Reactive groups: 0

Topological Properties
Globularity: 0.0631741	Sterimol/B1: 2.76279	Sterimol/B2: 3.27732	Sterimol/B3: 4.30698
Sterimol/B4: 8.95918	Sterimol/L: 19.3691

Surface and Volume Properties
Accessible surface: 638.257	Positive charged surface: 485.564	Negative charged surface: 152.692	Volume: 358.875
Hydrophobic surface: 523.508	Hydrophilic surface: 114.749

Pharmacophoric Properties
Hydrogen bond donors: 1	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.