MMsINC Database Search


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MMsINC code: MMs02331572

Type: Neutral
Formula: C₂₄H₂₉F₃N₃OS+

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CC[N+]3(CC1)CCOCC3)cc(cc2)C(F)(F)F

InChI:

InChI=1/C24H29F3N3OS/c25-24(26,27)19-6-7-23-21(18-19)29(20-4-1-2-5-22(20)32-23)9-3-8-28-10-12-30(13-11-28)14-16-31-17-15-30/h1-2,4-7,18H,3,8-17H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.197 kcal/mol

Physical Properties
Molecular Weight: 464.576 g/mol	logS: -5.10424	SlogP: 5.1723	Reactive groups: 0

Topological Properties
Globularity: 0.0647113	Sterimol/B1: 2.40449	Sterimol/B2: 3.37217	Sterimol/B3: 3.86074
Sterimol/B4: 10.9267	Sterimol/L: 17.3732

Surface and Volume Properties
Accessible surface: 684.761	Positive charged surface: 435.108	Negative charged surface: 249.652	Volume: 418.625
Hydrophobic surface: 512.33	Hydrophilic surface: 172.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules

MMs02331573
NCID-ZINC01702192