MMsINC Database Search


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

MMsINC code: MMs00076819

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N1c2c(cccc2)C(Nc2ccccc2)CC1C

InChI:

InChI=1/C16H18N2/c1-12-11-16(18-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12/h2-10,12,16-18H,11H2,1H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7044 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.42352	SlogP: 4.1394	Reactive groups: 0

Topological Properties
Globularity: 0.102906	Sterimol/B1: 2.50367	Sterimol/B2: 3.6204	Sterimol/B3: 3.79929
Sterimol/B4: 7.96114	Sterimol/L: 13.5182

Surface and Volume Properties
Accessible surface: 469.148	Positive charged surface: 300.008	Negative charged surface: 169.14	Volume: 250.75
Hydrophobic surface: 416.288	Hydrophilic surface: 52.86

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

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.