MMsINC Database Search


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MMsINC code: MMs00302795

Type: Tautomer
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(CC)c1cc(ccc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C21H22N2O5/c1-3-28-16-6-4-5-15(13-16)19(24)17-18(14-7-9-22-10-8-14)23(11-12-27-2)21(26)20(17)25/h4-10,13,18,25H,3,11-12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9136 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.12469	SlogP: 2.8005	Reactive groups: 1

Topological Properties
Globularity: 0.129007	Sterimol/B1: 4.12364	Sterimol/B2: 5.62644	Sterimol/B3: 5.80835
Sterimol/B4: 6.54489	Sterimol/L: 16.4874

Surface and Volume Properties
Accessible surface: 659.641	Positive charged surface: 476.3	Negative charged surface: 183.341	Volume: 364.75
Hydrophobic surface: 511.112	Hydrophilic surface: 148.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00302794
ASINEX-ZINC04093143