MMsINC Database Search


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MMsINC code: MMs02435597

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)\C=N/N=C/c1ccc(OCCCC)cc1

InChI:

InChI=1/C22H28N2O2/c1-3-5-15-25-21-11-7-19(8-12-21)17-23-24-18-20-9-13-22(14-10-20)26-16-6-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3/b23-17-,24-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.704 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.68206	SlogP: 5.4974	Reactive groups: 0

Topological Properties
Globularity: 0.0118287	Sterimol/B1: 2.42019	Sterimol/B2: 2.81895	Sterimol/B3: 2.92105
Sterimol/B4: 11.1141	Sterimol/L: 18.4427

Surface and Volume Properties
Accessible surface: 709.749	Positive charged surface: 498.499	Negative charged surface: 211.25	Volume: 375.25
Hydrophobic surface: 590.096	Hydrophilic surface: 119.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.