MMsINC Database Search


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MMsINC code: MMs03758493

Type: Neutral
Formula: C₂₁H₂₆N₃OS+

SMILES:

S(CCC(NC(=O)c1ccccc1)c1[n+](c2c([nH]1)cccc2)CCC)C

InChI:

InChI=1/C21H25N3OS/c1-3-14-24-19-12-8-7-11-17(19)22-20(24)18(13-15-26-2)23-21(25)16-9-5-4-6-10-16/h4-12,18H,3,13-15H2,1-2H3,(H,23,25)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9378 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -5.14268	SlogP: 4.4515	Reactive groups: 0

Topological Properties
Globularity: 0.217355	Sterimol/B1: 2.55276	Sterimol/B2: 3.5984	Sterimol/B3: 7.89569
Sterimol/B4: 8.45934	Sterimol/L: 15.9255

Surface and Volume Properties
Accessible surface: 668.362	Positive charged surface: 397.961	Negative charged surface: 270.401	Volume: 376.75
Hydrophobic surface: 549.29	Hydrophilic surface: 119.072

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: no related molecules available.