MMsINC Database Search


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MMsINC code: MMs01187099

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1cccnc1)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C22H25N5OS/c1-4-19-12-20(27(2)3)26-22(25-19)29-15-16-7-5-9-18(11-16)21(28)24-14-17-8-6-10-23-13-17/h5-13H,4,14-15H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7074 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -5.0885	SlogP: 4.25507	Reactive groups: 0

Topological Properties
Globularity: 0.0437777	Sterimol/B1: 2.26952	Sterimol/B2: 4.02627	Sterimol/B3: 4.83018
Sterimol/B4: 9.16281	Sterimol/L: 21.3963

Surface and Volume Properties
Accessible surface: 741.544	Positive charged surface: 519.002	Negative charged surface: 222.542	Volume: 400.125
Hydrophobic surface: 592.359	Hydrophilic surface: 149.185

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.