MMsINC Database Search


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MMsINC code: MMs01996179

Type: Neutral
Formula: C₂₁H₂₀N₄S

SMILES:

s1c2nc(nc(N(CCc3ncccc3)C)c2cc1-c1ccccc1)C

InChI:

InChI=1/C21H20N4S/c1-15-23-20(25(2)13-11-17-10-6-7-12-22-17)18-14-19(26-21(18)24-15)16-8-4-3-5-9-16/h3-10,12,14H,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.86 kcal/mol

Physical Properties
Molecular Weight: 360.485 g/mol	logS: -5.90296	SlogP: 4.74059	Reactive groups: 0

Topological Properties
Globularity: 0.0325545	Sterimol/B1: 2.27427	Sterimol/B2: 3.25854	Sterimol/B3: 3.7671
Sterimol/B4: 9.57495	Sterimol/L: 19.2216

Surface and Volume Properties
Accessible surface: 642.546	Positive charged surface: 392.334	Negative charged surface: 246.3	Volume: 354.25
Hydrophobic surface: 590.741	Hydrophilic surface: 51.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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.