MMsINC Database Search


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MMsINC code: MMs01022626

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)CCCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C22H26N2O2/c1-3-24-16-18(20-11-4-5-12-21(20)24)9-7-13-22(25)23-15-17-8-6-10-19(14-17)26-2/h4-6,8,10-12,14,16H,3,7,9,13,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1957 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.00557	SlogP: 4.84167	Reactive groups: 0

Topological Properties
Globularity: 0.0242362	Sterimol/B1: 2.15901	Sterimol/B2: 3.06715	Sterimol/B3: 3.87947
Sterimol/B4: 7.9049	Sterimol/L: 20.7898

Surface and Volume Properties
Accessible surface: 683.355	Positive charged surface: 472.039	Negative charged surface: 206.791	Volume: 365.375
Hydrophobic surface: 588.69	Hydrophilic surface: 94.665

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.