MMsINC Database Search


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MMsINC code: MMs01361733

Type: Neutral
Formula: C₁₄H₂₂N₂S

SMILES:

S=C(Nc1cc(ccc1C)C)NC(CC)(C)C

InChI:

InChI=1/C14H22N2S/c1-6-14(4,5)16-13(17)15-12-9-10(2)7-8-11(12)3/h7-9H,6H2,1-5H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.934 kcal/mol

Physical Properties
Molecular Weight: 250.41 g/mol	logS: -4.46262	SlogP: 3.77844	Reactive groups: 0

Topological Properties
Globularity: 0.065981	Sterimol/B1: 2.91062	Sterimol/B2: 3.21673	Sterimol/B3: 3.8091
Sterimol/B4: 6.45505	Sterimol/L: 13.4487

Surface and Volume Properties
Accessible surface: 494.032	Positive charged surface: 318.374	Negative charged surface: 175.658	Volume: 264.875
Hydrophobic surface: 383.6	Hydrophilic surface: 110.432

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.