MMsINC Database Search


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MMsINC code: MMs02257070

Type: Ionized
Formula: C₂₀H₂₅N₂OS+

SMILES:

S1c2c(Nc3c1cccc3)cc(cc2)C(=O)C[NH+](CCC)CCC

InChI:

InChI=1/C20H24N2OS/c1-3-11-22(12-4-2)14-18(23)15-9-10-20-17(13-15)21-16-7-5-6-8-19(16)24-20/h5-10,13,21H,3-4,11-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6289 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -4.84562	SlogP: 3.7824	Reactive groups: 0

Topological Properties
Globularity: 0.0595248	Sterimol/B1: 2.1693	Sterimol/B2: 2.39957	Sterimol/B3: 5.1348
Sterimol/B4: 8.46941	Sterimol/L: 18.802

Surface and Volume Properties
Accessible surface: 636.815	Positive charged surface: 411.637	Negative charged surface: 225.178	Volume: 351.375
Hydrophobic surface: 510.015	Hydrophilic surface: 126.8

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

search links for this molecule:

Parent related molecule:

MMs02257069
NCID-ZINC01604646