MMsINC Database Search


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MMsINC code: MMs01912428

Type: Neutral
Formula: C₁₇H₂₀N₄OS

SMILES:

S=C1NCN(CN1c1ccccc1OCC)Cc1cccnc1

InChI:

InChI=1/C17H20N4OS/c1-2-22-16-8-4-3-7-15(16)21-13-20(12-19-17(21)23)11-14-6-5-9-18-10-14/h3-10H,2,11-13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3135 kcal/mol

Physical Properties
Molecular Weight: 328.44 g/mol	logS: -3.12086	SlogP: 2.8584	Reactive groups: 0

Topological Properties
Globularity: 0.0809206	Sterimol/B1: 1.969	Sterimol/B2: 3.09556	Sterimol/B3: 5.79428
Sterimol/B4: 8.81859	Sterimol/L: 15.5974

Surface and Volume Properties
Accessible surface: 580.663	Positive charged surface: 389.095	Negative charged surface: 191.569	Volume: 316.875
Hydrophobic surface: 437.396	Hydrophilic surface: 143.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.