MMsINC Database Search


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MMsINC code: MMs02821919

Type: Neutral
Formula: C₁₉H₂₃N₅S

SMILES:

s1ccnc1N(\C(=N/c1cc(nc2c1cccc2)C)\N)CCCCC

InChI:

InChI=1/C19H23N5S/c1-3-4-7-11-24(19-21-10-12-25-19)18(20)23-17-13-14(2)22-16-9-6-5-8-15(16)17/h5-6,8-10,12-13H,3-4,7,11H2,1-2H3,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8999 kcal/mol

Physical Properties
Molecular Weight: 353.494 g/mol	logS: -5.27954	SlogP: 4.64272	Reactive groups: 0

Topological Properties
Globularity: 0.0668019	Sterimol/B1: 3.03126	Sterimol/B2: 4.16607	Sterimol/B3: 4.54018
Sterimol/B4: 8.53898	Sterimol/L: 17.4453

Surface and Volume Properties
Accessible surface: 633.732	Positive charged surface: 417.475	Negative charged surface: 212.164	Volume: 350.375
Hydrophobic surface: 542.486	Hydrophilic surface: 91.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.