MMsINC Database Search


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MMsINC code: MMs00289567

Type: Neutral
Formula: C₂₂H₂₃N₂S+

SMILES:

S\1c2cc(ccc2N(CC)/C/1=C\c1[n+](c2c(cc1)cccc2)CC)C

InChI:

InChI=1/C22H23N2S/c1-4-23-18(12-11-17-8-6-7-9-19(17)23)15-22-24(5-2)20-13-10-16(3)14-21(20)25-22/h6-15H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.265 kcal/mol

Physical Properties
Molecular Weight: 347.506 g/mol	logS: -6.02147	SlogP: 5.65262	Reactive groups: 0

Topological Properties
Globularity: 0.150128	Sterimol/B1: 2.33832	Sterimol/B2: 4.29695	Sterimol/B3: 4.80646
Sterimol/B4: 7.60127	Sterimol/L: 16.3644

Surface and Volume Properties
Accessible surface: 580.344	Positive charged surface: 339.47	Negative charged surface: 237.591	Volume: 349.25
Hydrophobic surface: 490.31	Hydrophilic surface: 90.034

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.