MMsINC Database Search


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MMsINC code: MMs01454175

Type: Neutral
Formula: C₁₈H₂₂N₄S

SMILES:

s1c2nc(nc(NC(CC)CC)c2c(C)c1C)-c1cccnc1

InChI:

InChI=1/C18H22N4S/c1-5-14(6-2)20-17-15-11(3)12(4)23-18(15)22-16(21-17)13-8-7-9-19-10-13/h7-10,14H,5-6H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1576 kcal/mol

Physical Properties
Molecular Weight: 326.468 g/mol	logS: -5.61973	SlogP: 4.97064	Reactive groups: 0

Topological Properties
Globularity: 0.13337	Sterimol/B1: 1.99168	Sterimol/B2: 2.70896	Sterimol/B3: 6.59413
Sterimol/B4: 9.34176	Sterimol/L: 14.543

Surface and Volume Properties
Accessible surface: 568.733	Positive charged surface: 355.86	Negative charged surface: 203.342	Volume: 324
Hydrophobic surface: 487.815	Hydrophilic surface: 80.918

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.