MMsINC Database Search


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MMsINC code: MMs01059883

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)CNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5634 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.66148	SlogP: 5.13794	Reactive groups: 0

Topological Properties
Globularity: 0.0284762	Sterimol/B1: 2.89065	Sterimol/B2: 3.00613	Sterimol/B3: 4.66899
Sterimol/B4: 6.8483	Sterimol/L: 19.9441

Surface and Volume Properties
Accessible surface: 673.298	Positive charged surface: 432.608	Negative charged surface: 234.208	Volume: 364.5
Hydrophobic surface: 572.324	Hydrophilic surface: 100.974

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.