MMsINC Database Search


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MMsINC code: MMs03730517

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C22H21N3O2/c1-4-27-19-8-6-5-7-17(19)21-18(13-23)22(24)25-14(2)20(21)15-9-11-16(26-3)12-10-15/h5-12H,4H2,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.667 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.10393	SlogP: 4.5852	Reactive groups: 0

Topological Properties
Globularity: 0.375539	Sterimol/B1: 2.01177	Sterimol/B2: 2.46166	Sterimol/B3: 8.76602
Sterimol/B4: 8.87546	Sterimol/L: 14.8573

Surface and Volume Properties
Accessible surface: 612.409	Positive charged surface: 412.911	Negative charged surface: 198.146	Volume: 356.625
Hydrophobic surface: 445.417	Hydrophilic surface: 166.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.