MMsINC Database Search


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MMsINC code: MMs00163902

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nc([nH]c1-c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H22N2O3/c1-27-19-10-4-16(5-11-19)22-23(17-6-12-20(28-2)13-7-17)26-24(25-22)18-8-14-21(29-3)15-9-18/h4-15H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.196 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.61626	SlogP: 5.4365	Reactive groups: 0

Topological Properties
Globularity: 0.0292881	Sterimol/B1: 2.24311	Sterimol/B2: 2.50891	Sterimol/B3: 3.92637
Sterimol/B4: 9.84526	Sterimol/L: 19.0922

Surface and Volume Properties
Accessible surface: 685.199	Positive charged surface: 483.404	Negative charged surface: 201.794	Volume: 379.125
Hydrophobic surface: 634.042	Hydrophilic surface: 51.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.