MMsINC Database Search


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

MMsINC code: MMs01735944

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)C(C)C)-c1ccccc1

InChI:

InChI=1/C20H19N5/c1-14(2)15-8-10-16(11-9-15)24-19-18-12-23-25(20(18)22-13-21-19)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.846 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -6.48877	SlogP: 4.6825	Reactive groups: 0

Topological Properties
Globularity: 0.0231941	Sterimol/B1: 2.51276	Sterimol/B2: 4.25261	Sterimol/B3: 4.41061
Sterimol/B4: 4.44635	Sterimol/L: 19.6538

Surface and Volume Properties
Accessible surface: 602.233	Positive charged surface: 388.931	Negative charged surface: 207.256	Volume: 328.25
Hydrophobic surface: 490.37	Hydrophilic surface: 111.863

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.