MMsINC Database Search


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MMsINC code: MMs00732955

Type: Neutral
Formula: C₁₇H₂₀N₄S

SMILES:

s1c2ncnc(Nc3ccc(N(CC)CC)cc3)c2cc1C

InChI:

InChI=1/C17H20N4S/c1-4-21(5-2)14-8-6-13(7-9-14)20-16-15-10-12(3)22-17(15)19-11-18-16/h6-11H,4-5H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1405 kcal/mol

Physical Properties
Molecular Weight: 312.441 g/mol	logS: -5.37947	SlogP: 4.58952	Reactive groups: 0

Topological Properties
Globularity: 0.0261777	Sterimol/B1: 2.2603	Sterimol/B2: 2.50447	Sterimol/B3: 3.36395
Sterimol/B4: 7.55154	Sterimol/L: 16.6192

Surface and Volume Properties
Accessible surface: 566.76	Positive charged surface: 361.014	Negative charged surface: 200.819	Volume: 310.375
Hydrophobic surface: 429.928	Hydrophilic surface: 136.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.