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MMsINC code: MMs01386821

Type: Neutral
Formula: C₁₇H₂₁N₄S+

SMILES:

s1cc(c2c1ncnc2NCC[NH+](C)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H20N4S/c1-12-4-6-13(7-5-12)14-10-22-17-15(14)16(19-11-20-17)18-8-9-21(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3771 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -5.43419	SlogP: 2.22312	Reactive groups: 0

Topological Properties
Globularity: 0.0991332	Sterimol/B1: 1.969	Sterimol/B2: 3.60041	Sterimol/B3: 3.71858
Sterimol/B4: 11.3691	Sterimol/L: 13.7012

Surface and Volume Properties
Accessible surface: 577.684	Positive charged surface: 421.791	Negative charged surface: 152.333	Volume: 315.75
Hydrophobic surface: 445.764	Hydrophilic surface: 131.92

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

MMs01386822
ENAMINE-ZINC03346730