MMsINC Database Search


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MMsINC code: MMs02007935

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1ccccc1C(=O)NCCC1=Cc2c(NC1=O)c(OC)ccc2OC

InChI:

InChI=1/C21H22N2O5/c1-26-16-7-5-4-6-14(16)21(25)22-11-10-13-12-15-17(27-2)8-9-18(28-3)19(15)23-20(13)24/h4-9,12H,10-11H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.952 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.19831	SlogP: 2.868	Reactive groups: 0

Topological Properties
Globularity: 0.0727486	Sterimol/B1: 2.46743	Sterimol/B2: 4.4328	Sterimol/B3: 6.94227
Sterimol/B4: 7.24797	Sterimol/L: 19.1942

Surface and Volume Properties
Accessible surface: 669.577	Positive charged surface: 495.019	Negative charged surface: 174.557	Volume: 360
Hydrophobic surface: 561.344	Hydrophilic surface: 108.233

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.