MMsINC Database Search


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MMsINC code: MMs01281034

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)NCC(OCc1ccccc1)=O)Cc1ccc(cc1)C

InChI:

InChI=1/C22H24N2O4/c1-16-7-9-17(10-8-16)13-24-14-19(11-20(24)25)22(27)23-12-21(26)28-15-18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3,(H,23,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6887 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.03482	SlogP: 2.73592	Reactive groups: 1

Topological Properties
Globularity: 0.0421483	Sterimol/B1: 2.17502	Sterimol/B2: 3.79626	Sterimol/B3: 3.88979
Sterimol/B4: 7.84946	Sterimol/L: 21.4649

Surface and Volume Properties
Accessible surface: 701.536	Positive charged surface: 442.682	Negative charged surface: 258.854	Volume: 375.375
Hydrophobic surface: 566.738	Hydrophilic surface: 134.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.