MMsINC Database Search


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

MMsINC code: MMs00617715

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCCCCC1)-c1ccncc1

InChI:

InChI=1/C19H20N4/c1-2-6-14-23(13-5-1)19-16-7-3-4-8-17(16)21-18(22-19)15-9-11-20-12-10-15/h3-4,7-12H,1-2,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.224 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.75653	SlogP: 4.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0403887	Sterimol/B1: 3.00634	Sterimol/B2: 3.14938	Sterimol/B3: 3.47524
Sterimol/B4: 9.21893	Sterimol/L: 14.9626

Surface and Volume Properties
Accessible surface: 540.509	Positive charged surface: 376.222	Negative charged surface: 154.908	Volume: 305.875
Hydrophobic surface: 487.259	Hydrophilic surface: 53.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.