MMsINC Database Search


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MMsINC code: MMs01136672

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-15(2)16(3)23-22(26)21-14-20(17-9-8-12-19(13-17)27-4)24-25(21)18-10-6-5-7-11-18/h5-16H,1-4H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0894 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.34136	SlogP: 4.3222	Reactive groups: 0

Topological Properties
Globularity: 0.0367477	Sterimol/B1: 2.21879	Sterimol/B2: 3.54098	Sterimol/B3: 4.39059
Sterimol/B4: 10.1981	Sterimol/L: 18.074

Surface and Volume Properties
Accessible surface: 667.003	Positive charged surface: 418.615	Negative charged surface: 248.388	Volume: 368.375
Hydrophobic surface: 558.723	Hydrophilic surface: 108.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.