MMsINC Database Search


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MMsINC code: MMs01758721

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C21H22N2O4/c1-4-26-16-9-10-19-17(12-16)20(18(13-22-19)21(24)27-5-2)23-14-7-6-8-15(11-14)25-3/h6-13H,4-5H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.787 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.73065	SlogP: 4.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0694699	Sterimol/B1: 3.07122	Sterimol/B2: 4.82353	Sterimol/B3: 5.57138
Sterimol/B4: 8.55064	Sterimol/L: 17.9706

Surface and Volume Properties
Accessible surface: 659.055	Positive charged surface: 478.029	Negative charged surface: 177.754	Volume: 355.625
Hydrophobic surface: 537.171	Hydrophilic surface: 121.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.