MMsINC Database Search


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MMsINC code: MMs03740017

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)CC

InChI:

InChI=1/C22H21N3O/c1-3-15-5-7-17(8-6-15)21-13-19(20(14-23)22(24)25-21)16-9-11-18(12-10-16)26-4-2/h5-13H,3-4H2,1-2H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4742 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.6981	SlogP: 4.83055	Reactive groups: 0

Topological Properties
Globularity: 0.0278227	Sterimol/B1: 2.4634	Sterimol/B2: 2.51137	Sterimol/B3: 3.96898
Sterimol/B4: 8.90524	Sterimol/L: 19.0677

Surface and Volume Properties
Accessible surface: 653.57	Positive charged surface: 397.161	Negative charged surface: 245.286	Volume: 348.625
Hydrophobic surface: 462.839	Hydrophilic surface: 190.731

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.