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MMsINC code: MMs00564496

Type: Tautomer
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C/1N(C2Nc3c(N(C2\C\1=C(/O)\C)CC)cccc3)c1ncccc1

InChI:

InChI=1/C19H20N4O2/c1-3-22-14-9-5-4-8-13(14)21-18-17(22)16(12(2)24)19(25)23(18)15-10-6-7-11-20-15/h4-11,17-18,21,24H,3H2,1-2H3/b16-12-/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.171 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -2.75478	SlogP: 2.9069	Reactive groups: 0

Topological Properties
Globularity: 0.139228	Sterimol/B1: 3.5158	Sterimol/B2: 3.89555	Sterimol/B3: 5.43368
Sterimol/B4: 6.99138	Sterimol/L: 13.6231

Surface and Volume Properties
Accessible surface: 537.367	Positive charged surface: 352.157	Negative charged surface: 185.21	Volume: 317.5
Hydrophobic surface: 411.566	Hydrophilic surface: 125.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00564494
CHEMBLOCK-ZINC04624578