MMsINC Database Search


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MMsINC code: MMs02613550

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ncccc1)NC(C)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C22H19N5/c1-16(17-9-3-2-4-10-17)25-21-15-20(18-11-5-7-13-23-18)26-22(27-21)19-12-6-8-14-24-19/h2-16H,1H3,(H,25,26,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9929 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.99273	SlogP: 4.8692	Reactive groups: 0

Topological Properties
Globularity: 0.0444093	Sterimol/B1: 2.124	Sterimol/B2: 5.22714	Sterimol/B3: 6.71474
Sterimol/B4: 7.91195	Sterimol/L: 16.5242

Surface and Volume Properties
Accessible surface: 654.917	Positive charged surface: 405.198	Negative charged surface: 249.719	Volume: 351.625
Hydrophobic surface: 550.313	Hydrophilic surface: 104.604

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