MMsINC Database Search


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MMsINC code: MMs00438875

Type: Neutral
Formula: C₂₃H₂₅N₂S+

SMILES:

S\1c2c(N(CC)/C/1=C/c1[n+](c3c(cc(cc3)C)cc1)CC)cc(cc2)C

InChI:

InChI=1/C23H25N2S/c1-5-24-19(10-9-18-13-16(3)7-11-20(18)24)15-23-25(6-2)21-14-17(4)8-12-22(21)26-23/h7-15H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.483 kcal/mol

Physical Properties
Molecular Weight: 361.533 g/mol	logS: -6.49539	SlogP: 5.96104	Reactive groups: 0

Topological Properties
Globularity: 0.0891306	Sterimol/B1: 2.16469	Sterimol/B2: 3.09506	Sterimol/B3: 6.4968
Sterimol/B4: 6.52319	Sterimol/L: 18.6847

Surface and Volume Properties
Accessible surface: 627.85	Positive charged surface: 393.598	Negative charged surface: 229.351	Volume: 370.625
Hydrophobic surface: 536.202	Hydrophilic surface: 91.648

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.