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MMsINC code: MMs00235752

Type: Neutral
Formula: C₂₁H₂₅N₄S+

SMILES:

S=C(Nc1cccc(C)c1C)N1CCC(CC1)c1[nH+]c2c([nH]1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0721 kcal/mol

Physical Properties
Molecular Weight: 365.525 g/mol	logS: -5.89361	SlogP: 4.17524	Reactive groups: 0

Topological Properties
Globularity: 0.0436296	Sterimol/B1: 2.09117	Sterimol/B2: 3.19073	Sterimol/B3: 4.82609
Sterimol/B4: 7.81064	Sterimol/L: 19.1356

Surface and Volume Properties
Accessible surface: 655.805	Positive charged surface: 418.892	Negative charged surface: 236.913	Volume: 371
Hydrophobic surface: 538.678	Hydrophilic surface: 117.127

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

MMs00235753
ASINEX-ZINC01327184