MMsINC Database Search


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MMsINC code: MMs02108494

Type: Neutral
Formula: C₁₈H₂₄N₄OS

SMILES:

s1c(cnc1N1CCOCC1)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C18H24N4OS/c1-2-4-16(5-3-1)21-8-6-20(7-9-21)15-17-14-19-18(24-17)22-10-12-23-13-11-22/h1-5,14H,6-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.158 kcal/mol

Physical Properties
Molecular Weight: 344.483 g/mol	logS: -2.9701	SlogP: 2.5683	Reactive groups: 0

Topological Properties
Globularity: 0.0529396	Sterimol/B1: 2.78639	Sterimol/B2: 2.93917	Sterimol/B3: 4.33014
Sterimol/B4: 7.20429	Sterimol/L: 17.6933

Surface and Volume Properties
Accessible surface: 606.335	Positive charged surface: 465.873	Negative charged surface: 140.462	Volume: 335.875
Hydrophobic surface: 548.74	Hydrophilic surface: 57.595

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

MMs02108495
KEYORGANICS-ZINC01404062