MMsINC Database Search


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MMsINC code: MMs02621393

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)N(CC1=Cc2cc(OC)ccc2NC1=O)C(C)C

InChI:

InChI=1/C22H24N2O4/c1-14(2)24(22(26)15-5-7-18(27-3)8-6-15)13-17-11-16-12-19(28-4)9-10-20(16)23-21(17)25/h5-12,14H,13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=269.85 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.81444	SlogP: 3.5901	Reactive groups: 0

Topological Properties
Globularity: 0.144953	Sterimol/B1: 3.06065	Sterimol/B2: 4.31781	Sterimol/B3: 4.54993
Sterimol/B4: 8.26674	Sterimol/L: 16.0357

Surface and Volume Properties
Accessible surface: 625.802	Positive charged surface: 431.875	Negative charged surface: 193.927	Volume: 364.25
Hydrophobic surface: 491.892	Hydrophilic surface: 133.91

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.