MMsINC Database Search


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MMsINC code: MMs00316376

Type: Neutral
Formula: C₁₈H₂₂N₄OS

SMILES:

S=C(Nc1ccc(OCC)cc1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4OS/c1-2-23-16-8-6-15(7-9-16)20-18(24)22-13-11-21(12-14-22)17-5-3-4-10-19-17/h3-10H,2,11-14H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.845 kcal/mol

Physical Properties
Molecular Weight: 342.467 g/mol	logS: -4.07708	SlogP: 2.9993	Reactive groups: 0

Topological Properties
Globularity: 0.0417453	Sterimol/B1: 2.98663	Sterimol/B2: 3.58675	Sterimol/B3: 4.55849
Sterimol/B4: 5.29568	Sterimol/L: 20.332

Surface and Volume Properties
Accessible surface: 620.073	Positive charged surface: 427.94	Negative charged surface: 192.133	Volume: 333.125
Hydrophobic surface: 506.49	Hydrophilic surface: 113.583

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.