MMsINC Database Search


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MMsINC code: MMs00390792

Type: Tautomer
Formula: C₂₁H₂₂N₂O₄

SMILES:

Oc1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccccc1

InChI:

InChI=1/C21H22N2O4/c1-22(2)12-13-23-18(14-8-10-16(24)11-9-14)17(20(26)21(23)27)19(25)15-6-4-3-5-7-15/h3-11,18,24-25H,12-13H2,1-2H3/b19-17-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.936 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.39854	SlogP: 2.471	Reactive groups: 1

Topological Properties
Globularity: 0.167135	Sterimol/B1: 4.2627	Sterimol/B2: 4.32559	Sterimol/B3: 4.5713
Sterimol/B4: 7.22694	Sterimol/L: 14.5192

Surface and Volume Properties
Accessible surface: 585.033	Positive charged surface: 402.831	Negative charged surface: 182.202	Volume: 352.125
Hydrophobic surface: 411.256	Hydrophilic surface: 173.777

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00390790
ASINEX-ZINC04871016