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MMsINC code: MMs00775224

Type: Tautomer
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C(NN\C(=C\C(=O)Nc1ncccc1)\C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20N4O2/c1-15(13-20(26)23-19-11-4-5-12-22-19)24-25-21(27)14-17-9-6-8-16-7-2-3-10-18(16)17/h2-13,24H,14H2,1H3,(H,25,27)(H,22,23,26)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.533 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.79593	SlogP: 2.94057	Reactive groups: 0

Topological Properties
Globularity: 0.0716443	Sterimol/B1: 2.38158	Sterimol/B2: 3.48479	Sterimol/B3: 5.55338
Sterimol/B4: 6.85483	Sterimol/L: 20.3691

Surface and Volume Properties
Accessible surface: 655.383	Positive charged surface: 391.621	Negative charged surface: 254.613	Volume: 346.75
Hydrophobic surface: 548.12	Hydrophilic surface: 107.263

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00775223
CHEMBRIDGE-ZINC04662659