MMsINC Database Search


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MMsINC code: MMs00077892

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

s1cccc1C(=O)Nc1ccc(N2CCN(CC2)C)cc1

InChI:

InChI=1/C16H19N3OS/c1-18-8-10-19(11-9-18)14-6-4-13(5-7-14)17-16(20)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.767 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -3.13568	SlogP: 2.7522	Reactive groups: 0

Topological Properties
Globularity: 0.026373	Sterimol/B1: 2.62361	Sterimol/B2: 3.07039	Sterimol/B3: 3.5333
Sterimol/B4: 4.82277	Sterimol/L: 18.6076

Surface and Volume Properties
Accessible surface: 550.573	Positive charged surface: 359.484	Negative charged surface: 191.089	Volume: 290.375
Hydrophobic surface: 492.126	Hydrophilic surface: 58.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00077893
ASINEX-ZINC00118826