MMsINC Database Search


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MMsINC code: MMs01170856

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

s1nc(nc1N1CCN(CC1)C(=O)Nc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C22H25N5OS/c1-16-3-7-18(8-4-16)15-20-24-22(29-25-20)27-13-11-26(12-14-27)21(28)23-19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.545 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -5.71359	SlogP: 4.09981	Reactive groups: 0

Topological Properties
Globularity: 0.0546189	Sterimol/B1: 2.03353	Sterimol/B2: 3.55061	Sterimol/B3: 4.24476
Sterimol/B4: 9.57359	Sterimol/L: 19.3718

Surface and Volume Properties
Accessible surface: 710.523	Positive charged surface: 494.364	Negative charged surface: 216.159	Volume: 394.5
Hydrophobic surface: 627.031	Hydrophilic surface: 83.492

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.