MMsINC Database Search


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MMsINC code: MMs03031950

Type: Ionized
Formula: C₂₀H₂₅N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CCC[NH+]1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9563 kcal/mol

Physical Properties
Molecular Weight: 325.5 g/mol	logS: -4.56962	SlogP: 3.7482	Reactive groups: 0

Topological Properties
Globularity: 0.0780121	Sterimol/B1: 2.49765	Sterimol/B2: 3.65506	Sterimol/B3: 3.66762
Sterimol/B4: 9.9949	Sterimol/L: 15.0292

Surface and Volume Properties
Accessible surface: 592.992	Positive charged surface: 407.584	Negative charged surface: 185.408	Volume: 338.625
Hydrophobic surface: 531.073	Hydrophilic surface: 61.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03031949
PUBCHEM-ZINC03642734