MMsINC Database Search


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MMsINC code: MMs00096232

Type: Tautomer
Formula: C₁₆H₂₂N₂

SMILES:

n1c2c(n(CCC3CCCCC3)c1C)cccc2

InChI:

InChI=1/C16H22N2/c1-13-17-15-9-5-6-10-16(15)18(13)12-11-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4167 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -4.69392	SlogP: 4.58152	Reactive groups: 0

Topological Properties
Globularity: 0.0688396	Sterimol/B1: 2.09764	Sterimol/B2: 3.12311	Sterimol/B3: 3.60248
Sterimol/B4: 7.7476	Sterimol/L: 15.0048

Surface and Volume Properties
Accessible surface: 494.699	Positive charged surface: 341.61	Negative charged surface: 153.089	Volume: 264.5
Hydrophobic surface: 469.11	Hydrophilic surface: 25.589

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:

MMs00096231
ASINEX-ZINC00237690