MMsINC Database Search


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MMsINC code: MMs01059980

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

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

InChI:

InChI=1/C22H26N2O2/c1-5-24-16(4)15(3)20-13-18(9-12-21(20)24)22(25)23-14-17-7-10-19(11-8-17)26-6-2/h7-13H,5-6,14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1209 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.66148	SlogP: 5.13954	Reactive groups: 0

Topological Properties
Globularity: 0.0321227	Sterimol/B1: 2.55555	Sterimol/B2: 3.05197	Sterimol/B3: 4.28092
Sterimol/B4: 8.07021	Sterimol/L: 20.2221

Surface and Volume Properties
Accessible surface: 672.612	Positive charged surface: 428.763	Negative charged surface: 238.63	Volume: 364.25
Hydrophobic surface: 566.622	Hydrophilic surface: 105.99

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.