MMsINC Database Search


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MMsINC code: MMs03646783

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-3-12-26-18-10-8-16(9-11-18)19-13-21(25-22(24)20(19)14-23)17-6-4-15(2)5-7-17/h4-11,13H,3,12H2,1-2H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3764 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.38465	SlogP: 4.9667	Reactive groups: 0

Topological Properties
Globularity: 0.0225421	Sterimol/B1: 2.54303	Sterimol/B2: 3.36013	Sterimol/B3: 4.06401
Sterimol/B4: 8.90786	Sterimol/L: 19.2165

Surface and Volume Properties
Accessible surface: 645.805	Positive charged surface: 389.392	Negative charged surface: 247.082	Volume: 350.375
Hydrophobic surface: 481.293	Hydrophilic surface: 164.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.