MMsINC Database Search


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

MMsINC code: MMs00480087

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

N1c2c(NCCC1c1ccccc1)cccc2

InChI:

InChI=1/C15H16N2/c1-2-6-12(7-3-1)13-10-11-16-14-8-4-5-9-15(14)17-13/h1-9,13,16-17H,10-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6079 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.09631	SlogP: 3.7509	Reactive groups: 0

Topological Properties
Globularity: 0.118164	Sterimol/B1: 3.58701	Sterimol/B2: 3.86137	Sterimol/B3: 3.90637
Sterimol/B4: 5.57399	Sterimol/L: 14.0161

Surface and Volume Properties
Accessible surface: 455.533	Positive charged surface: 296.109	Negative charged surface: 159.423	Volume: 235.125
Hydrophobic surface: 410.439	Hydrophilic surface: 45.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.