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MMsINC code: MMs03058258

Type: Neutral
Formula: C₁₇H₂₂N₂S

SMILES:

s1cccc1C(N1CCNCC1)c1ccc(cc1)CC

InChI:

InChI=1/C17H22N2S/c1-2-14-5-7-15(8-6-14)17(16-4-3-13-20-16)19-11-9-18-10-12-19/h3-8,13,17-18H,2,9-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5446 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -3.73582	SlogP: 3.40057	Reactive groups: 0

Topological Properties
Globularity: 0.130734	Sterimol/B1: 3.17278	Sterimol/B2: 4.58965	Sterimol/B3: 5.3347
Sterimol/B4: 6.58769	Sterimol/L: 14.55

Surface and Volume Properties
Accessible surface: 529.991	Positive charged surface: 369.041	Negative charged surface: 160.95	Volume: 296.5
Hydrophobic surface: 475.462	Hydrophilic surface: 54.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03058259
PUBCHEM-ZINC03726067