MMsINC Database Search


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

MMsINC code: MMs01730293

Type: Tautomer
Formula: C₁₈H₁₈N₂

SMILES:

n1c2c(cc(cc2)C)c(NCc2ccccc2)cc1C

InChI:

InChI=1/C18H18N2/c1-13-8-9-17-16(10-13)18(11-14(2)20-17)19-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.873 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.32509	SlogP: 4.73014	Reactive groups: 0

Topological Properties
Globularity: 0.0689981	Sterimol/B1: 1.97948	Sterimol/B2: 3.61755	Sterimol/B3: 3.61769
Sterimol/B4: 9.90025	Sterimol/L: 14.5458

Surface and Volume Properties
Accessible surface: 531.099	Positive charged surface: 318.73	Negative charged surface: 207.058	Volume: 276.75
Hydrophobic surface: 504.006	Hydrophilic surface: 27.093

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:

Parent related molecule:

MMs01730292
IBS-ZINC00120785