MMsINC Database Search


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MMsINC code: MMs01015374

Type: Neutral
Formula: C₂₁H₂₆N₄OS

SMILES:

S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)NCCC(C)C)cncc2

InChI:

InChI=1/C21H26N4OS/c1-15(2)7-10-23-20(26)13-25-19-12-22-9-8-18(19)24-21(25)27-14-17-6-4-5-16(3)11-17/h4-6,8-9,11-12,15H,7,10,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5675 kcal/mol

Physical Properties
Molecular Weight: 382.532 g/mol	logS: -6.0374	SlogP: 4.72712	Reactive groups: 0

Topological Properties
Globularity: 0.0742939	Sterimol/B1: 2.22087	Sterimol/B2: 2.4488	Sterimol/B3: 5.47892
Sterimol/B4: 12.6064	Sterimol/L: 16.6318

Surface and Volume Properties
Accessible surface: 716.094	Positive charged surface: 490.681	Negative charged surface: 225.413	Volume: 382.875
Hydrophobic surface: 571.598	Hydrophilic surface: 144.496

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.