MMsINC Database Search


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

MMsINC code: MMs01789636

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

n1(c2c(c3c1cccc3)cccc2)\C(=C\C)\C

InChI:

InChI=1/C16H15N/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h3-11H,1-2H3/b12-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2998 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.00156	SlogP: 4.6752	Reactive groups: 0

Topological Properties
Globularity: 0.107136	Sterimol/B1: 2.53345	Sterimol/B2: 4.57574	Sterimol/B3: 5.96563
Sterimol/B4: 5.96842	Sterimol/L: 11.2506

Surface and Volume Properties
Accessible surface: 444.991	Positive charged surface: 251.046	Negative charged surface: 184.074	Volume: 238.625
Hydrophobic surface: 438.248	Hydrophilic surface: 6.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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.