MMsINC Database Search


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MMsINC code: MMs02222505

Type: Neutral
Formula: C₂₂H₂₆N₂O₂+2

SMILES:

OC(C[n+]1cc(ccc1)C)c1ccc(cc1)C(O)C[n+]1cc(ccc1)C

InChI:

InChI=1/C22H26N2O2/c1-17-5-3-11-23(13-17)15-21(25)19-7-9-20(10-8-19)22(26)16-24-12-4-6-18(2)14-24/h3-14,21-22,25-26H,15-16H2,1-2H3/q+2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.141 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -2.0595	SlogP: 3.06944	Reactive groups: 0

Topological Properties
Globularity: 0.0155104	Sterimol/B1: 2.23505	Sterimol/B2: 3.12008	Sterimol/B3: 3.39479
Sterimol/B4: 6.32242	Sterimol/L: 20.5211

Surface and Volume Properties
Accessible surface: 651.69	Positive charged surface: 436.573	Negative charged surface: 215.117	Volume: 362.125
Hydrophobic surface: 535.101	Hydrophilic surface: 116.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.