MMsINC Database Search


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

MMsINC code: MMs02857956

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

N(C(C)c1ccccc1)C(CC)C

InChI:

InChI=1/C12H19N/c1-4-10(2)13-11(3)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6143 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -2.30878	SlogP: 3.2312	Reactive groups: 0

Topological Properties
Globularity: 0.174084	Sterimol/B1: 2.43791	Sterimol/B2: 3.39024	Sterimol/B3: 4.12255
Sterimol/B4: 6.84967	Sterimol/L: 12.0257

Surface and Volume Properties
Accessible surface: 416.656	Positive charged surface: 276.271	Negative charged surface: 140.385	Volume: 208.25
Hydrophobic surface: 350.413	Hydrophilic surface: 66.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02857957
PUBCHEM-ZINC02027683