MMsINC Database Search


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MMsINC code: MMs00146552

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NC(C)C)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.739 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.98725	SlogP: 3.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0486741	Sterimol/B1: 2.15373	Sterimol/B2: 3.63253	Sterimol/B3: 3.63751
Sterimol/B4: 7.41181	Sterimol/L: 20.3799

Surface and Volume Properties
Accessible surface: 642.167	Positive charged surface: 399.214	Negative charged surface: 232.826	Volume: 359.125
Hydrophobic surface: 537.922	Hydrophilic surface: 104.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.