MMsINC Database Search


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MMsINC code: MMs02294764

Type: Tautomer
Formula: C₁₃H₂₂N₂

SMILES:

N(CCCN(CC)CC)c1ccccc1

InChI:

InChI=1/C13H22N2/c1-3-15(4-2)12-8-11-14-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.086 kcal/mol

Physical Properties
Molecular Weight: 206.333 g/mol	logS: -1.93542	SlogP: 2.8304	Reactive groups: 0

Topological Properties
Globularity: 0.046522	Sterimol/B1: 2.24862	Sterimol/B2: 2.46279	Sterimol/B3: 4.23603
Sterimol/B4: 6.32841	Sterimol/L: 15.2574

Surface and Volume Properties
Accessible surface: 486.52	Positive charged surface: 349.56	Negative charged surface: 136.96	Volume: 240.875
Hydrophobic surface: 422.113	Hydrophilic surface: 64.407

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:

MMs02294763
NCID-ZINC01656257