MMsINC Database Search


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MMsINC code: MMs01022625

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)CCCc1c2c(n(c1)CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9489 kcal/mol

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

Topological Properties
Globularity: 0.028486	Sterimol/B1: 2.68842	Sterimol/B2: 2.73471	Sterimol/B3: 3.96971
Sterimol/B4: 7.50647	Sterimol/L: 20.0224

Surface and Volume Properties
Accessible surface: 676.785	Positive charged surface: 474.067	Negative charged surface: 198.994	Volume: 365.125
Hydrophobic surface: 592.574	Hydrophilic surface: 84.211

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.