MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02427592

Type: Neutral
Formula: C₂₅H₃₀F₃N₃OS

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCOCC=C)cc(cc2)C(F)(F)F

InChI:

InChI=1/C25H30F3N3OS/c1-2-17-32-18-16-30-14-12-29(13-15-30)10-5-11-31-21-6-3-4-7-23(21)33-24-9-8-20(19-22(24)31)25(26,27)28/h2-4,6-9,19H,1,5,10-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.862 kcal/mol

Physical Properties
Molecular Weight: 477.595 g/mol	logS: -5.58201	SlogP: 5.8299	Reactive groups: 0

Topological Properties
Globularity: 0.0479419	Sterimol/B1: 2.61227	Sterimol/B2: 4.73362	Sterimol/B3: 4.81113
Sterimol/B4: 8.12256	Sterimol/L: 20.446

Surface and Volume Properties
Accessible surface: 761.213	Positive charged surface: 472.767	Negative charged surface: 288.446	Volume: 446.125
Hydrophobic surface: 557.49	Hydrophilic surface: 203.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02427593
NCID-ZINC05011020