MMsINC Database Search


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MMsINC code: MMs02625224

Type: Ionized
Formula: C₂₀H₂₅N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CCC1[NH+](CCCC1)C)cccc2

InChI:

InChI=1/C20H24N2S/c1-21-14-7-6-8-16(21)13-15-22-17-9-2-4-11-19(17)23-20-12-5-3-10-18(20)22/h2-5,9-12,16H,6-8,13-15H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3496 kcal/mol

Physical Properties
Molecular Weight: 325.5 g/mol	logS: -4.56962	SlogP: 3.7466	Reactive groups: 0

Topological Properties
Globularity: 0.108543	Sterimol/B1: 2.25056	Sterimol/B2: 4.87565	Sterimol/B3: 5.64561
Sterimol/B4: 7.57618	Sterimol/L: 14.5114

Surface and Volume Properties
Accessible surface: 575.234	Positive charged surface: 392.541	Negative charged surface: 182.693	Volume: 340.375
Hydrophobic surface: 502.088	Hydrophilic surface: 73.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02625223
PUBCHEM-ZINC00000698