MMsINC Database Search


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MMsINC code: MMs02333699

Type: Neutral
Formula: C₂₂H₃₀N₃S+

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CC[N+](CC1)(C)C)cc(cc2)C

InChI:

InChI=1/C22H30N3S/c1-18-9-10-22-20(17-18)24(19-7-4-5-8-21(19)26-22)12-6-11-23-13-15-25(2,3)16-14-23/h4-5,7-10,17H,6,11-16H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.789 kcal/mol

Physical Properties
Molecular Weight: 368.569 g/mol	logS: -4.23013	SlogP: 4.37982	Reactive groups: 0

Topological Properties
Globularity: 0.0700628	Sterimol/B1: 2.24767	Sterimol/B2: 3.23546	Sterimol/B3: 3.85597
Sterimol/B4: 11.314	Sterimol/L: 16.341

Surface and Volume Properties
Accessible surface: 641.243	Positive charged surface: 468.493	Negative charged surface: 172.75	Volume: 378
Hydrophobic surface: 550.814	Hydrophilic surface: 90.429

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

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Ions/Tautomers related molecules

MMs02333700
NCID-ZINC01705060