MMsINC Database Search


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MMsINC code: MMs00172151

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N(CC)CC)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C19H20N4O/c1-3-22(4-2)19(24)17-14-23(16-10-6-5-7-11-16)21-18(17)15-9-8-12-20-13-15/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8475 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.37039	SlogP: 3.4163	Reactive groups: 0

Topological Properties
Globularity: 0.108243	Sterimol/B1: 2.30569	Sterimol/B2: 2.41883	Sterimol/B3: 5.83738
Sterimol/B4: 10.5048	Sterimol/L: 14.4037

Surface and Volume Properties
Accessible surface: 581.482	Positive charged surface: 355.701	Negative charged surface: 225.782	Volume: 324.375
Hydrophobic surface: 480.029	Hydrophilic surface: 101.453

Pharmacophoric Properties
Hydrogen bond donors: 0	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.