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MMsINC code: MMs00388558

Type: Neutral
Formula: C₂₀H₃₁N₄S+

SMILES:

S=C(N(CCc1[nH+]c2cc(C)c(cc2[nH]1)C)C1CCCC1)NCCC

InChI:

InChI=1/C20H30N4S/c1-4-10-21-20(25)24(16-7-5-6-8-16)11-9-19-22-17-12-14(2)15(3)13-18(17)23-19/h12-13,16H,4-11H2,1-3H3,(H,21,25)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6728 kcal/mol

Physical Properties
Molecular Weight: 359.562 g/mol	logS: -5.44116	SlogP: 3.67041	Reactive groups: 0

Topological Properties
Globularity: 0.0292949	Sterimol/B1: 2.15192	Sterimol/B2: 3.10667	Sterimol/B3: 3.78125
Sterimol/B4: 8.73214	Sterimol/L: 19.0379

Surface and Volume Properties
Accessible surface: 670.13	Positive charged surface: 476.155	Negative charged surface: 193.974	Volume: 379.75
Hydrophobic surface: 544.4	Hydrophilic surface: 125.73

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

MMs00388559
ASINEX-ZINC04861866