MMsINC Database Search


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

MMsINC code: MMs03524230

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

[nH]1c2c(c3cc(ccc13)C)cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.516 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.15585	SlogP: 3.93794	Reactive groups: 0

Topological Properties
Globularity: 0.0119895	Sterimol/B1: 2.10392	Sterimol/B2: 2.51217	Sterimol/B3: 3.98362
Sterimol/B4: 5.20982	Sterimol/L: 12.8904

Surface and Volume Properties
Accessible surface: 417.94	Positive charged surface: 230.92	Negative charged surface: 175.305	Volume: 206.625
Hydrophobic surface: 402.276	Hydrophilic surface: 15.664

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.