MMsINC Database Search


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MMsINC code: MMs03753476

Type: Neutral
Formula: C₂₃H₂₆N₅OS+

SMILES:

s1cc(nc1)-c1[n+](c2c([nH]1)cccc2)CN1CCN(CC1)c1ccccc1OCC

InChI:

InChI=1/C23H25N5OS/c1-2-29-22-10-6-5-9-21(22)27-13-11-26(12-14-27)17-28-20-8-4-3-7-18(20)25-23(28)19-15-30-16-24-19/h3-10,15-16H,2,11-14,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.765 kcal/mol

Physical Properties
Molecular Weight: 420.561 g/mol	logS: -5.04986	SlogP: 4.0237	Reactive groups: 0

Topological Properties
Globularity: 0.137934	Sterimol/B1: 2.41278	Sterimol/B2: 3.8826	Sterimol/B3: 6.41668
Sterimol/B4: 9.06556	Sterimol/L: 15.2781

Surface and Volume Properties
Accessible surface: 700.504	Positive charged surface: 472.329	Negative charged surface: 228.174	Volume: 408.5
Hydrophobic surface: 591.963	Hydrophilic surface: 108.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.