MMsINC Database Search


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MMsINC code: MMs01327084

Type: Neutral
Formula: C₁₈H₂₂N₂S

SMILES:

S=C(Nc1cc(ccc1)C)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H22N2S/c1-14-7-6-10-17(13-14)20-18(21)19-15(2)11-12-16-8-4-3-5-9-16/h3-10,13,15H,11-12H2,1-2H3,(H2,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9221 kcal/mol

Physical Properties
Molecular Weight: 298.454 g/mol	logS: -5.4771	SlogP: 4.30269	Reactive groups: 0

Topological Properties
Globularity: 0.103369	Sterimol/B1: 2.15645	Sterimol/B2: 2.55065	Sterimol/B3: 5.59356
Sterimol/B4: 7.12846	Sterimol/L: 17.5596

Surface and Volume Properties
Accessible surface: 588.666	Positive charged surface: 350.493	Negative charged surface: 238.173	Volume: 314
Hydrophobic surface: 495.952	Hydrophilic surface: 92.714

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.