MMsINC Database Search


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MMsINC code: MMs00202025

Type: Neutral
Formula: C₂₁H₂₂N₄S

SMILES:

S=C(Nc1cc2nc(C)c(nc2cc1)C)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C21H22N4S/c1-14-15(2)23-20-12-18(8-9-19(20)22-14)24-21(26)25-11-10-17(13-25)16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.771 kcal/mol

Physical Properties
Molecular Weight: 362.501 g/mol	logS: -4.7563	SlogP: 4.43294	Reactive groups: 0

Topological Properties
Globularity: 0.0382924	Sterimol/B1: 3.5312	Sterimol/B2: 3.61194	Sterimol/B3: 4.48176
Sterimol/B4: 5.17473	Sterimol/L: 20.337

Surface and Volume Properties
Accessible surface: 647.153	Positive charged surface: 404.214	Negative charged surface: 242.938	Volume: 356.875
Hydrophobic surface: 547.397	Hydrophilic surface: 99.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.