MMsINC Database Search


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

MMsINC code: MMs03240896

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

N(C)c1c2c(ccc1Cc1ccccc1)cccc2

InChI:

InChI=1/C18H17N/c1-19-18-16(13-14-7-3-2-4-8-14)12-11-15-9-5-6-10-17(15)18/h2-12,19H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.506 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -4.86215	SlogP: 4.47227	Reactive groups: 0

Topological Properties
Globularity: 0.171286	Sterimol/B1: 2.51291	Sterimol/B2: 2.79663	Sterimol/B3: 4.85121
Sterimol/B4: 7.37267	Sterimol/L: 13.477

Surface and Volume Properties
Accessible surface: 484.097	Positive charged surface: 287.062	Negative charged surface: 186.112	Volume: 265.125
Hydrophobic surface: 477.926	Hydrophilic surface: 6.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.