MMsINC Database Search


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

MMsINC code: MMs01044538

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

o1c(nnc1CN1CCN(CC1)c1ncccc1)-c1ccccc1

InChI:

InChI=1/C18H19N5O/c1-2-6-15(7-3-1)18-21-20-17(24-18)14-22-10-12-23(13-11-22)16-8-4-5-9-19-16/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.793 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.97889	SlogP: 2.7202	Reactive groups: 0

Topological Properties
Globularity: 0.0863917	Sterimol/B1: 2.56045	Sterimol/B2: 3.46685	Sterimol/B3: 4.35174
Sterimol/B4: 6.17479	Sterimol/L: 18.1467

Surface and Volume Properties
Accessible surface: 595.834	Positive charged surface: 400.759	Negative charged surface: 195.075	Volume: 312.375
Hydrophobic surface: 503.623	Hydrophilic surface: 92.211

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01044539
CHEMDIV-ZINC06823116