MMsINC Database Search


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MMsINC code: MMs00175759

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cn1cc(c2c1cccc2)C(=O)C(C)C

InChI:

InChI=1/C22H24N2O4/c1-14(2)22(26)17-12-24(19-8-6-5-7-16(17)19)13-21(25)23-18-11-15(27-3)9-10-20(18)28-4/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)=109.104 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.38179	SlogP: 4.4023	Reactive groups: 0

Topological Properties
Globularity: 0.124133	Sterimol/B1: 3.00911	Sterimol/B2: 3.67764	Sterimol/B3: 5.16213
Sterimol/B4: 8.82246	Sterimol/L: 16.4719

Surface and Volume Properties
Accessible surface: 680.829	Positive charged surface: 470.931	Negative charged surface: 204.964	Volume: 373.25
Hydrophobic surface: 565.297	Hydrophilic surface: 115.532

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.