MMsINC Database Search


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MMsINC code: MMs00605091

Type: Neutral
Formula: C₁₅H₂₂N₂OS

SMILES:

S=C(N1CCOCC1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C15H22N2OS/c1-3-16(4-2)14-7-5-13(6-8-14)15(19)17-9-11-18-12-10-17/h5-8H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.526 kcal/mol

Physical Properties
Molecular Weight: 278.42 g/mol	logS: -3.77023	SlogP: 2.5405	Reactive groups: 0

Topological Properties
Globularity: 0.0616559	Sterimol/B1: 2.39359	Sterimol/B2: 3.05202	Sterimol/B3: 3.45628
Sterimol/B4: 7.79532	Sterimol/L: 14.8847

Surface and Volume Properties
Accessible surface: 523.125	Positive charged surface: 368.703	Negative charged surface: 154.422	Volume: 283.25
Hydrophobic surface: 393.872	Hydrophilic surface: 129.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.