MMsINC Database Search


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MMsINC code: MMs02344600

Type: Neutral
Formula: C₁₇H₂₈N₂S

SMILES:

S=C(Nc1ccccc1)N(CCC(C)C)CCC(C)C

InChI:

InChI=1/C17H28N2S/c1-14(2)10-12-19(13-11-15(3)4)17(20)18-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0711 kcal/mol

Physical Properties
Molecular Weight: 292.491 g/mol	logS: -5.89462	SlogP: 4.7776	Reactive groups: 0

Topological Properties
Globularity: 0.112044	Sterimol/B1: 2.96929	Sterimol/B2: 3.43468	Sterimol/B3: 4.38463
Sterimol/B4: 9.42078	Sterimol/L: 15.0102

Surface and Volume Properties
Accessible surface: 586.643	Positive charged surface: 383.435	Negative charged surface: 203.208	Volume: 321.625
Hydrophobic surface: 460.51	Hydrophilic surface: 126.133

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

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Ions/Tautomers related molecules: no related molecules available.