MMsINC Database Search


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MMsINC code: MMs01171759

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(CC)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O2/c1-5-16(3)23-22(26)21-14-20(17-7-6-8-19(13-17)27-4)24-25(21)18-11-9-15(2)10-12-18/h6-14,16H,5H2,1-4H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5243 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.61351	SlogP: 4.38462	Reactive groups: 0

Topological Properties
Globularity: 0.0556071	Sterimol/B1: 2.16252	Sterimol/B2: 2.50866	Sterimol/B3: 5.43053
Sterimol/B4: 11.887	Sterimol/L: 16.6411

Surface and Volume Properties
Accessible surface: 677.214	Positive charged surface: 435.864	Negative charged surface: 241.349	Volume: 371.875
Hydrophobic surface: 584.472	Hydrophilic surface: 92.742

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.