MMsINC Database Search


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

PUBCHEM-ZINC05551304

MMsINC code: MMs03304763

Type: Neutral
Formula: C₉H₁₄N₂

SMILES:

N(CC(N)C)c1ccccc1

InChI:

InChI=1/C9H14N2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8475 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -1.19991	SlogP: 1.4457	Reactive groups: 0

Topological Properties
Globularity: 0.0333895	Sterimol/B1: 2.67465	Sterimol/B2: 2.83498	Sterimol/B3: 3.03471
Sterimol/B4: 4.64939	Sterimol/L: 12.5145

Surface and Volume Properties
Accessible surface: 375.173	Positive charged surface: 251.806	Negative charged surface: 123.366	Volume: 167
Hydrophobic surface: 288.707	Hydrophilic surface: 86.466

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

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

MMs03304764
PUBCHEM-ZINC05551304