MMsINC Database Search


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MMsINC code: MMs01262334

Type: Neutral
Formula: C₁₆H₁₈N₂S

SMILES:

S=C(Nc1ccc(cc1)CC)NCc1ccccc1

InChI:

InChI=1/C16H18N2S/c1-2-13-8-10-15(11-9-13)18-16(19)17-12-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5781 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -5.40187	SlogP: 4.00197	Reactive groups: 0

Topological Properties
Globularity: 0.0361064	Sterimol/B1: 2.36251	Sterimol/B2: 3.08684	Sterimol/B3: 4.45419
Sterimol/B4: 4.87615	Sterimol/L: 18.4023

Surface and Volume Properties
Accessible surface: 537.866	Positive charged surface: 319.319	Negative charged surface: 218.548	Volume: 277.5
Hydrophobic surface: 422.775	Hydrophilic surface: 115.091

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.