MMsINC Database Search


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MMsINC code: MMs00806487

Type: Neutral
Formula: C₁₄H₂₂N₂S

SMILES:

S(CCCN1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C14H22N2S/c1-15-9-11-16(12-10-15)8-5-13-17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3571 kcal/mol

Physical Properties
Molecular Weight: 250.41 g/mol	logS: -2.55267	SlogP: 2.4162	Reactive groups: 0

Topological Properties
Globularity: 0.0253709	Sterimol/B1: 2.96633	Sterimol/B2: 3.24153	Sterimol/B3: 3.42607
Sterimol/B4: 4.2238	Sterimol/L: 17.7201

Surface and Volume Properties
Accessible surface: 519.314	Positive charged surface: 394	Negative charged surface: 125.314	Volume: 265.875
Hydrophobic surface: 480.644	Hydrophilic surface: 38.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00806489
CHEMBRIDGE-ZINC04868522