MMsINC Database Search


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MMsINC code: MMs00438864

Type: Neutral
Formula: C₂₃H₂₅N₂S+

SMILES:

S\1c2c(N(CC)/C/1=C\c1[n+](c3c(cc1)cccc3)CCCC)cccc2

InChI:

InChI=1/C23H25N2S/c1-3-5-16-25-19(15-14-18-10-6-7-11-20(18)25)17-23-24(4-2)21-12-8-9-13-22(21)26-23/h6-15,17H,3-5,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.412 kcal/mol

Physical Properties
Molecular Weight: 361.533 g/mol	logS: -6.26454	SlogP: 6.1244	Reactive groups: 0

Topological Properties
Globularity: 0.203505	Sterimol/B1: 2.38327	Sterimol/B2: 4.38795	Sterimol/B3: 4.49469
Sterimol/B4: 9.64906	Sterimol/L: 15.2555

Surface and Volume Properties
Accessible surface: 607.186	Positive charged surface: 362.308	Negative charged surface: 241.893	Volume: 368.625
Hydrophobic surface: 517.584	Hydrophilic surface: 89.602

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.