MMsINC Database Search


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MMsINC code: MMs03855197

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)N=Nc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C22H28N2O3/c1-21(2,3)17-12-15(13-18(19(17)25)22(4,5)6)23-24-20(26)14-8-10-16(27-7)11-9-14/h8-13,25H,1-7H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.77 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -6.70972	SlogP: 5.9199	Reactive groups: 0

Topological Properties
Globularity: 0.0400991	Sterimol/B1: 2.33174	Sterimol/B2: 3.61277	Sterimol/B3: 3.64732
Sterimol/B4: 8.67087	Sterimol/L: 18.1876

Surface and Volume Properties
Accessible surface: 659.844	Positive charged surface: 422.436	Negative charged surface: 237.408	Volume: 376.125
Hydrophobic surface: 491.263	Hydrophilic surface: 168.581

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.