MMsINC Database Search


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MMsINC code: MMs01189107

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-4-14-24-19-12-9-13-21(26-5-2)18(19)15-20(24)22(25)23-16(3)17-10-7-6-8-11-17/h6-13,15-16H,4-5,14H2,1-3H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5766 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.86952	SlogP: 5.3029	Reactive groups: 0

Topological Properties
Globularity: 0.0778537	Sterimol/B1: 1.969	Sterimol/B2: 2.79603	Sterimol/B3: 4.98974
Sterimol/B4: 12.389	Sterimol/L: 15.6583

Surface and Volume Properties
Accessible surface: 664.987	Positive charged surface: 420.535	Negative charged surface: 238.892	Volume: 365.75
Hydrophobic surface: 571.948	Hydrophilic surface: 93.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.