MMsINC Database Search


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

MMsINC code: MMs03096750

Type: Neutral
Formula: C₂₃H₁₉N

SMILES:

n1c2c(ccc3c2cccc3)c(C)c(C)c1\C=C\c1ccccc1

InChI:

InChI=1/C23H19N/c1-16-17(2)22(15-12-18-8-4-3-5-9-18)24-23-20(16)14-13-19-10-6-7-11-21(19)23/h3-15H,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.219 kcal/mol

Physical Properties
Molecular Weight: 309.412 g/mol	logS: -6.88589	SlogP: 6.17524	Reactive groups: 0

Topological Properties
Globularity: 0.00508224	Sterimol/B1: 2.17596	Sterimol/B2: 2.51196	Sterimol/B3: 2.51536
Sterimol/B4: 9.83942	Sterimol/L: 16.5235

Surface and Volume Properties
Accessible surface: 573.471	Positive charged surface: 293.988	Negative charged surface: 262.988	Volume: 326.125
Hydrophobic surface: 555.335	Hydrophilic surface: 18.136

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.