MMsINC Database Search


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

MMsINC code: MMs00851560

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H19N5/c1-13-5-4-6-17(9-13)25-20-18(11-23-25)19(21-12-22-20)24-16-8-7-14(2)15(3)10-16/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.679 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -6.40617	SlogP: 4.48436	Reactive groups: 0

Topological Properties
Globularity: 0.0281155	Sterimol/B1: 2.48537	Sterimol/B2: 3.51285	Sterimol/B3: 4.37752
Sterimol/B4: 5.38943	Sterimol/L: 19.2046

Surface and Volume Properties
Accessible surface: 600.641	Positive charged surface: 385.497	Negative charged surface: 210.227	Volume: 327.25
Hydrophobic surface: 528.332	Hydrophilic surface: 72.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.