MMsINC Database Search


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MMsINC code: MMs00620263

Type: Neutral
Formula: C₁₈H₁₉N₃S

SMILES:

S=C(Nc1cc(ccc1)C)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3S/c1-13-5-4-6-15(11-13)21-18(22)19-10-9-14-12-20-17-8-3-2-7-16(14)17/h2-8,11-12,20H,9-10H2,1H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8958 kcal/mol

Physical Properties
Molecular Weight: 309.437 g/mol	logS: -5.23802	SlogP: 4.00539	Reactive groups: 0

Topological Properties
Globularity: 0.0735553	Sterimol/B1: 2.26164	Sterimol/B2: 2.75295	Sterimol/B3: 5.24918
Sterimol/B4: 6.30017	Sterimol/L: 17.2484

Surface and Volume Properties
Accessible surface: 585.138	Positive charged surface: 347.299	Negative charged surface: 233.64	Volume: 309.75
Hydrophobic surface: 449.778	Hydrophilic surface: 135.36

Pharmacophoric Properties
Hydrogen bond donors: 3	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.