MMsINC Database Search


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MMsINC code: MMs03058824

Type: Neutral
Formula: C₁₇H₂₂N₂S

SMILES:

s1cc(cc1C(N1CCNCC1)c1ccccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0256 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -3.38107	SlogP: 3.45504	Reactive groups: 0

Topological Properties
Globularity: 0.219256	Sterimol/B1: 2.39159	Sterimol/B2: 4.37946	Sterimol/B3: 5.94711
Sterimol/B4: 7.63757	Sterimol/L: 12.9377

Surface and Volume Properties
Accessible surface: 519.386	Positive charged surface: 355.379	Negative charged surface: 164.007	Volume: 294.5
Hydrophobic surface: 487.732	Hydrophilic surface: 31.654

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

MMs03058825
PUBCHEM-ZINC03726835