MMsINC Database Search


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

NCID-ZINC01759090

MMsINC code: MMs02366362

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

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

InChI:

InChI=1/C10H16N2/c1-10(2,11)8-12-9-6-4-3-5-7-9/h3-7,12H,8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9747 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -1.52712	SlogP: 1.8358	Reactive groups: 0

Topological Properties
Globularity: 0.0863171	Sterimol/B1: 2.38435	Sterimol/B2: 2.87835	Sterimol/B3: 4.58164
Sterimol/B4: 4.7617	Sterimol/L: 12.5191

Surface and Volume Properties
Accessible surface: 391.493	Positive charged surface: 257.634	Negative charged surface: 133.859	Volume: 185
Hydrophobic surface: 296.893	Hydrophilic surface: 94.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02366363
NCID-ZINC01759090