MMsINC Database Search


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MMsINC code: MMs00617377

Type: Neutral
Formula: C₂₁H₁₉N₅

SMILES:

n1c(cc(nc1Nc1nc(c2c(n1)cc(cc2)C)C)C)-c1ccccc1

InChI:

InChI=1/C21H19N5/c1-13-9-10-17-15(3)23-21(25-19(17)11-13)26-20-22-14(2)12-18(24-20)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0451 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -7.35696	SlogP: 4.75566	Reactive groups: 0

Topological Properties
Globularity: 0.00467048	Sterimol/B1: 2.51213	Sterimol/B2: 2.51612	Sterimol/B3: 2.9198
Sterimol/B4: 7.51317	Sterimol/L: 19.2084

Surface and Volume Properties
Accessible surface: 611.688	Positive charged surface: 364.268	Negative charged surface: 236.799	Volume: 342.125
Hydrophobic surface: 523.932	Hydrophilic surface: 87.756

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.