MMsINC Database Search


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MMsINC code: MMs00931814

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1cc(OC)ccc1N(C(=O)Cc1c2c(n(C)c1C(O)=O)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.472 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.71734	SlogP: 3.45837	Reactive groups: 0

Topological Properties
Globularity: 0.137503	Sterimol/B1: 2.73942	Sterimol/B2: 3.99631	Sterimol/B3: 6.04573
Sterimol/B4: 7.74885	Sterimol/L: 16.173

Surface and Volume Properties
Accessible surface: 646.029	Positive charged surface: 474.556	Negative charged surface: 167.848	Volume: 361.75
Hydrophobic surface: 539.044	Hydrophilic surface: 106.985

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

MMs00931815
CHEMDIV-ZINC04192575