MMsINC Database Search


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

MMsINC code: MMs01559441

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc2c(n1CC)cccc2)c1ccccc1

InChI:

InChI=1/C20H19N5O/c1-3-24-17-12-8-7-11-16(17)21-20(24)25-18(13-14(2)23-25)22-19(26)15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1008 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.37609	SlogP: 4.06902	Reactive groups: 0

Topological Properties
Globularity: 0.0208423	Sterimol/B1: 2.03042	Sterimol/B2: 3.91404	Sterimol/B3: 5.81574
Sterimol/B4: 8.06668	Sterimol/L: 15.2932

Surface and Volume Properties
Accessible surface: 603.678	Positive charged surface: 346.518	Negative charged surface: 257.16	Volume: 337.125
Hydrophobic surface: 538.515	Hydrophilic surface: 65.163

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.