MMsINC Database Search


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

MMsINC code: MMs01960821

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n(c(C)c(c2c1NC1CCCCC1)C)-c1ccncc1

InChI:

InChI=1/C19H23N5/c1-13-14(2)24(16-8-10-20-11-9-16)19-17(13)18(21-12-22-19)23-15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9925 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -4.32715	SlogP: 4.17694	Reactive groups: 0

Topological Properties
Globularity: 0.0547809	Sterimol/B1: 2.13491	Sterimol/B2: 2.7834	Sterimol/B3: 3.70216
Sterimol/B4: 7.70658	Sterimol/L: 17.0329

Surface and Volume Properties
Accessible surface: 587.144	Positive charged surface: 449.252	Negative charged surface: 132.086	Volume: 326
Hydrophobic surface: 514.11	Hydrophilic surface: 73.034

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.