MMsINC Database Search


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

MMsINC code: MMs00021834

Type: Neutral
Formula: C₁₀H₁₅N

SMILES:

n1ccccc1C(CC)CC

InChI:

InChI=1/C10H15N/c1-3-9(4-2)10-7-5-6-8-11-10/h5-9H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0018 kcal/mol

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.87411	SlogP: 2.9852	Reactive groups: 0

Topological Properties
Globularity: 0.157721	Sterimol/B1: 2.16483	Sterimol/B2: 2.74349	Sterimol/B3: 3.49826
Sterimol/B4: 5.98237	Sterimol/L: 10.9349

Surface and Volume Properties
Accessible surface: 368.514	Positive charged surface: 257.582	Negative charged surface: 110.932	Volume: 176.25
Hydrophobic surface: 317.866	Hydrophilic surface: 50.648

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.