MMsINC Database Search


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

MMsINC code: MMs01073472

Type: Tautomer
Formula: C₁₆H₂₀N₂

SMILES:

N12C(=NCCC1)C1(CCCCC1)c1c2cccc1

InChI:

InChI=1/C16H20N2/c1-4-9-16(10-5-1)13-7-2-3-8-14(13)18-12-6-11-17-15(16)18/h2-3,7-8H,1,4-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.025 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.95739	SlogP: 3.5107	Reactive groups: 0

Topological Properties
Globularity: 0.157187	Sterimol/B1: 3.10163	Sterimol/B2: 3.6439	Sterimol/B3: 3.69882
Sterimol/B4: 7.40432	Sterimol/L: 12.0461

Surface and Volume Properties
Accessible surface: 448.274	Positive charged surface: 334.154	Negative charged surface: 114.12	Volume: 250.5
Hydrophobic surface: 434.414	Hydrophilic surface: 13.86

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:

Parent related molecule:

MMs01073471
CHEMSTAR-ZINC00184555