MMsINC Database Search


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MMsINC code: MMs03138293

Type: Neutral
Formula: C₁₉H₂₅N₅O₂S

SMILES:

s1nc(nc1N(CC(=O)N1CCC(CC1)C(=O)N)C)Cc1ccc(cc1)C

InChI:

InChI=1/C19H25N5O2S/c1-13-3-5-14(6-4-13)11-16-21-19(27-22-16)23(2)12-17(25)24-9-7-15(8-10-24)18(20)26/h3-6,15H,7-12H2,1-2H3,(H2,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6336 kcal/mol

Physical Properties
Molecular Weight: 387.508 g/mol	logS: -4.01317	SlogP: 1.59739	Reactive groups: 0

Topological Properties
Globularity: 0.0907535	Sterimol/B1: 2.44425	Sterimol/B2: 2.85617	Sterimol/B3: 5.61239
Sterimol/B4: 8.47628	Sterimol/L: 18.5258

Surface and Volume Properties
Accessible surface: 676.304	Positive charged surface: 498.941	Negative charged surface: 177.363	Volume: 366.125
Hydrophobic surface: 517.535	Hydrophilic surface: 158.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.