MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01837200

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C20H18N6O/c1-14-7-9-16(10-8-14)26-20-17(12-23-26)19(21-13-22-20)25-24-18(27)11-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,24,27)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.286 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.56676	SlogP: 2.80969	Reactive groups: 0

Topological Properties
Globularity: 0.021605	Sterimol/B1: 3.65777	Sterimol/B2: 3.77598	Sterimol/B3: 3.90468
Sterimol/B4: 4.91373	Sterimol/L: 21.7109

Surface and Volume Properties
Accessible surface: 652.573	Positive charged surface: 408.061	Negative charged surface: 238.542	Volume: 342.25
Hydrophobic surface: 521.237	Hydrophilic surface: 131.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.