MMsINC Database Search


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MMsINC code: MMs00334882

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccc(cc1)Cc1ncccc1

InChI:

InChI=1/C22H22N2O4/c1-26-19-13-16(14-20(27-2)21(19)28-3)22(25)24-17-9-7-15(8-10-17)12-18-6-4-5-11-23-18/h4-11,13-14H,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.609 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.20372	SlogP: 3.95047	Reactive groups: 0

Topological Properties
Globularity: 0.043966	Sterimol/B1: 2.17076	Sterimol/B2: 4.09223	Sterimol/B3: 4.17239
Sterimol/B4: 9.44008	Sterimol/L: 20.0927

Surface and Volume Properties
Accessible surface: 689.309	Positive charged surface: 516.288	Negative charged surface: 173.022	Volume: 368.875
Hydrophobic surface: 629.063	Hydrophilic surface: 60.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.