MMsINC Database Search


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MMsINC code: MMs02423942

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

Oc1ccccc1\C=N/CC1CCC(CC1)C\N=C/c1ccccc1O

InChI:

InChI=1/C22H26N2O2/c25-21-7-3-1-5-19(21)15-23-13-17-9-11-18(12-10-17)14-24-16-20-6-2-4-8-22(20)26/h1-8,15-18,25-26H,9-14H2/b23-15-,24-16-/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.886 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -3.76566	SlogP: 4.4422	Reactive groups: 0

Topological Properties
Globularity: 0.169226	Sterimol/B1: 3.30776	Sterimol/B2: 3.85278	Sterimol/B3: 5.32854
Sterimol/B4: 6.89822	Sterimol/L: 14.7011

Surface and Volume Properties
Accessible surface: 606.191	Positive charged surface: 424.301	Negative charged surface: 181.89	Volume: 357.25
Hydrophobic surface: 478.947	Hydrophilic surface: 127.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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.