MMsINC Database Search


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

MMsINC code: MMs02323164

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N1c2c(cccc2)C(C)C1C

InChI:

InChI=1/C10H13N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-8,11H,1-2H3/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1893 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -1.89419	SlogP: 2.6041	Reactive groups: 0

Topological Properties
Globularity: 0.102185	Sterimol/B1: 2.45271	Sterimol/B2: 2.49513	Sterimol/B3: 3.53862
Sterimol/B4: 5.57302	Sterimol/L: 10.4187

Surface and Volume Properties
Accessible surface: 341.183	Positive charged surface: 229.214	Negative charged surface: 111.969	Volume: 162
Hydrophobic surface: 278.339	Hydrophilic surface: 62.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.