MMsINC Database Search


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MMsINC code: MMs03238846

Type: Ionized
Formula: C₁₈H₂₅N₂S+

SMILES:

S(CC[NH+](C)C)c1c2CCCCCc2nc2c1cccc2

InChI:

InChI=1/C18H24N2S/c1-20(2)12-13-21-18-14-8-4-3-5-10-16(14)19-17-11-7-6-9-15(17)18/h6-7,9,11H,3-5,8,10,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0747 kcal/mol

Physical Properties
Molecular Weight: 301.478 g/mol	logS: -4.47235	SlogP: 2.74024	Reactive groups: 0

Topological Properties
Globularity: 0.108366	Sterimol/B1: 3.21576	Sterimol/B2: 3.52097	Sterimol/B3: 4.05046
Sterimol/B4: 9.23771	Sterimol/L: 13.5958

Surface and Volume Properties
Accessible surface: 568.514	Positive charged surface: 437.628	Negative charged surface: 127.281	Volume: 317.25
Hydrophobic surface: 472.204	Hydrophilic surface: 96.31

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03238845
PUBCHEM-ZINC05317731