MMsINC Database Search


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MMsINC code: MMs00723016

Type: Neutral
Formula: C₁₈H₂₂N₂S

SMILES:

S=C(Nc1ccc(cc1)CCCC)NCc1ccccc1

InChI:

InChI=1/C18H22N2S/c1-2-3-7-15-10-12-17(13-11-15)20-18(21)19-14-16-8-5-4-6-9-16/h4-6,8-13H,2-3,7,14H2,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4598 kcal/mol

Physical Properties
Molecular Weight: 298.454 g/mol	logS: -6.43231	SlogP: 4.78217	Reactive groups: 0

Topological Properties
Globularity: 0.0327747	Sterimol/B1: 2.44358	Sterimol/B2: 2.86332	Sterimol/B3: 4.87546
Sterimol/B4: 5.28673	Sterimol/L: 20.6492

Surface and Volume Properties
Accessible surface: 601.353	Positive charged surface: 374.287	Negative charged surface: 227.066	Volume: 312.875
Hydrophobic surface: 485.765	Hydrophilic surface: 115.588

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.