MMsINC Database Search


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MMsINC code: MMs00440538

Type: Tautomer
Formula: C₁₃H₂₂N₂

SMILES:

n1(cccc1CNC1CCCCCC1)C

InChI:

InChI=1/C13H22N2/c1-15-10-6-9-13(15)11-14-12-7-4-2-3-5-8-12/h6,9-10,12,14H,2-5,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9802 kcal/mol

Physical Properties
Molecular Weight: 206.333 g/mol	logS: -1.60189	SlogP: 3.4631	Reactive groups: 0

Topological Properties
Globularity: 0.0884207	Sterimol/B1: 2.19727	Sterimol/B2: 2.55551	Sterimol/B3: 4.18715
Sterimol/B4: 5.95248	Sterimol/L: 13.6306

Surface and Volume Properties
Accessible surface: 455.182	Positive charged surface: 343.661	Negative charged surface: 111.521	Volume: 232.75
Hydrophobic surface: 411.827	Hydrophilic surface: 43.355

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00440537
ASINEX-ZINC05051151