MMsINC Database Search


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MMsINC code: MMs00922119

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1cc(O)c(cc1)C1Nc2c(cccc2)C(=O)N1c1ccc(OC)cc1

InChI:

InChI=1/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.406 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.58162	SlogP: 4.276	Reactive groups: 0

Topological Properties
Globularity: 0.196313	Sterimol/B1: 3.96024	Sterimol/B2: 4.88763	Sterimol/B3: 4.99182
Sterimol/B4: 7.82104	Sterimol/L: 15.9651

Surface and Volume Properties
Accessible surface: 611.622	Positive charged surface: 414.124	Negative charged surface: 197.498	Volume: 352.625
Hydrophobic surface: 517.662	Hydrophilic surface: 93.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.