MMsINC Database Search


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

MMsINC code: MMs02767492

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

n1c2c(ccc1\C=C\C(C)=C)cccc2

InChI:

InChI=1/C14H13N/c1-11(2)7-9-13-10-8-12-5-3-4-6-14(12)15-13/h3-10H,1H2,2H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6479 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.05925	SlogP: 3.8241	Reactive groups: 0

Topological Properties
Globularity: 0.00469862	Sterimol/B1: 2.37491	Sterimol/B2: 2.3752	Sterimol/B3: 3.64496
Sterimol/B4: 4.86731	Sterimol/L: 14.2631

Surface and Volume Properties
Accessible surface: 440.41	Positive charged surface: 229.125	Negative charged surface: 205.749	Volume: 214.875
Hydrophobic surface: 382.583	Hydrophilic surface: 57.827

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.