MMsINC Database Search


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MMsINC code: MMs00323954

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC)c1cc(ccc1O)-c1cc(nc(N)c1C#N)-c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.868 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.29485	SlogP: 4.59062	Reactive groups: 0

Topological Properties
Globularity: 0.0650207	Sterimol/B1: 2.19185	Sterimol/B2: 4.87412	Sterimol/B3: 5.59812
Sterimol/B4: 5.87488	Sterimol/L: 17.7741

Surface and Volume Properties
Accessible surface: 639.825	Positive charged surface: 394.864	Negative charged surface: 237.06	Volume: 356.625
Hydrophobic surface: 430.477	Hydrophilic surface: 209.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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.