MMsINC Database Search


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

MMsINC code: MMs03211221

Type: Neutral
Formula: C₁₄H₁₄N₂

SMILES:

n1cc2n(c3c(c2cc1)cccc3)CCC

InChI:

InChI=1/C14H14N2/c1-2-9-16-13-6-4-3-5-11(13)12-7-8-15-10-14(12)16/h3-8,10H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8008 kcal/mol

Physical Properties
Molecular Weight: 210.28 g/mol	logS: -2.68631	SlogP: 3.8659	Reactive groups: 0

Topological Properties
Globularity: 0.0550902	Sterimol/B1: 2.42596	Sterimol/B2: 3.0926	Sterimol/B3: 5.56518
Sterimol/B4: 5.84646	Sterimol/L: 11.4257

Surface and Volume Properties
Accessible surface: 424.943	Positive charged surface: 277.151	Negative charged surface: 137.139	Volume: 218
Hydrophobic surface: 385.496	Hydrophilic surface: 39.447

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.