MMsINC Database Search


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MMsINC code: MMs01295825

Type: Neutral
Formula: C₂₄H₂₅N₂OS+

SMILES:

s1c2c([n+](C)c1C=C1C=C(N(C(=C1)C)c1ccc(OCC)cc1)C)cccc2

InChI:

InChI=1/C24H25N2OS/c1-5-27-21-12-10-20(11-13-21)26-17(2)14-19(15-18(26)3)16-24-25(4)22-8-6-7-9-23(22)28-24/h6-16H,5H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.867 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -5.66604	SlogP: 6.1949	Reactive groups: 0

Topological Properties
Globularity: 0.0288876	Sterimol/B1: 3.56929	Sterimol/B2: 3.93591	Sterimol/B3: 4.02277
Sterimol/B4: 6.61552	Sterimol/L: 21.2847

Surface and Volume Properties
Accessible surface: 677.807	Positive charged surface: 435.155	Negative charged surface: 237.058	Volume: 390.375
Hydrophobic surface: 611.533	Hydrophilic surface: 66.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.