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ASINEX-ZINC01358357

MMsINC code: MMs00245162

Type: Neutral
Formula: C₂₀H₂₃N₄S+

SMILES:

S=C(Nc1ccccc1C)N1CC(CCC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C20H22N4S/c1-14-7-2-3-9-16(14)23-20(25)24-12-6-8-15(13-24)19-21-17-10-4-5-11-18(17)22-19/h2-5,7,9-11,15H,6,8,12-13H2,1H3,(H,21,22)(H,23,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9285 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.498 g/mol	logS: -5.41969	SlogP: 3.86682	Reactive groups: 0

Topological Properties
Globularity: 0.0765421	Sterimol/B1: 3.56607	Sterimol/B2: 3.69254	Sterimol/B3: 5.04039
Sterimol/B4: 6.32068	Sterimol/L: 18.1908

Surface and Volume Properties
Accessible surface: 626.881	Positive charged surface: 389.296	Negative charged surface: 237.585	Volume: 351.625
Hydrophobic surface: 497.113	Hydrophilic surface: 129.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00245163
ASINEX-ZINC01358357