MMsINC Database Search


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

MMsINC code: MMs00838215

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cccc2)c(cc1Nc1ccc(cc1C)C)C

InChI:

InChI=1/C18H18N2/c1-12-8-9-16(14(3)10-12)19-18-11-13(2)15-6-4-5-7-17(15)20-18/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2158 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -5.01331	SlogP: 4.90366	Reactive groups: 0

Topological Properties
Globularity: 0.0331342	Sterimol/B1: 2.65977	Sterimol/B2: 3.29112	Sterimol/B3: 3.64259
Sterimol/B4: 6.54357	Sterimol/L: 14.4965

Surface and Volume Properties
Accessible surface: 516.355	Positive charged surface: 308.005	Negative charged surface: 203.069	Volume: 276.625
Hydrophobic surface: 489.075	Hydrophilic surface: 27.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.