MMsINC Database Search


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MMsINC code: MMs01008330

Type: Neutral
Formula: C₂₁H₁₉N₃S

SMILES:

s1cccc1C1=NC(=Nc2cc(ccc2N1)CC)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3S/c1-3-15-8-11-17-18(13-15)23-20(16-9-6-14(2)7-10-16)24-21(22-17)19-5-4-12-25-19/h4-13H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3908 kcal/mol

Physical Properties
Molecular Weight: 345.47 g/mol	logS: -7.14771	SlogP: 5.56949	Reactive groups: 0

Topological Properties
Globularity: 0.0185455	Sterimol/B1: 2.03254	Sterimol/B2: 3.44057	Sterimol/B3: 4.05308
Sterimol/B4: 10.5406	Sterimol/L: 15.3958

Surface and Volume Properties
Accessible surface: 610.616	Positive charged surface: 329.774	Negative charged surface: 280.843	Volume: 342.125
Hydrophobic surface: 554.877	Hydrophilic surface: 55.739

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.