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MMsINC code: MMs00235758

Type: Neutral
Formula: C₂₁H₂₅N₄S+

SMILES:

S=C(Nc1cc(C)c(cc1)C)N1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C21H24N4S/c1-14-7-8-17(13-15(14)2)22-21(26)25-11-9-16(10-12-25)20-23-18-5-3-4-6-19(18)24-20/h3-8,13,16H,9-12H2,1-2H3,(H,22,26)(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1218 kcal/mol

Physical Properties
Molecular Weight: 365.525 g/mol	logS: -6.20706	SlogP: 4.17524	Reactive groups: 0

Topological Properties
Globularity: 0.0775718	Sterimol/B1: 2.13244	Sterimol/B2: 3.77117	Sterimol/B3: 4.504
Sterimol/B4: 8.5105	Sterimol/L: 19.0763

Surface and Volume Properties
Accessible surface: 650.351	Positive charged surface: 412.505	Negative charged surface: 237.846	Volume: 370
Hydrophobic surface: 512.577	Hydrophilic surface: 137.774

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

MMs00235759
ASINEX-ZINC01327194