MMsINC Database Search


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

MMsINC code: MMs03497478

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1cc(-n2cccc2CN(CC=C)CC=C)ccc1

InChI:

InChI=1/C16H19N3/c1-3-10-18(11-4-2)14-16-8-6-12-19(16)15-7-5-9-17-13-15/h3-9,12-13H,1-2,10-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.687 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -1.30466	SlogP: 3.3127	Reactive groups: 0

Topological Properties
Globularity: 0.158087	Sterimol/B1: 2.19363	Sterimol/B2: 2.62222	Sterimol/B3: 4.41544
Sterimol/B4: 10.0837	Sterimol/L: 12.7304

Surface and Volume Properties
Accessible surface: 496.744	Positive charged surface: 310.305	Negative charged surface: 186.439	Volume: 274.875
Hydrophobic surface: 355.509	Hydrophilic surface: 141.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03497479
PUBCHEM-ZINC06022223