MMsINC Database Search


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

MMsINC code: MMs00979292

Type: Tautomer
Formula: C₂₅H₂₇FN₂

SMILES:

Fc1ccccc1CN1CCN(Cc2ccccc2C)C1c1cc(ccc1)C

InChI:

InChI=1/C25H27FN2/c1-19-8-7-12-21(16-19)25-27(17-22-10-4-3-9-20(22)2)14-15-28(25)18-23-11-5-6-13-24(23)26/h3-13,16,25H,14-15,17-18H2,1-2H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7135 kcal/mol

Physical Properties
Molecular Weight: 374.503 g/mol	logS: -5.96241	SlogP: 6.08744	Reactive groups: 0

Topological Properties
Globularity: 0.141584	Sterimol/B1: 2.17659	Sterimol/B2: 2.61929	Sterimol/B3: 6.2308
Sterimol/B4: 9.21956	Sterimol/L: 16.544

Surface and Volume Properties
Accessible surface: 636.386	Positive charged surface: 420.516	Negative charged surface: 215.87	Volume: 391.625
Hydrophobic surface: 625.212	Hydrophilic surface: 11.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00979291
CHEMDIV-ZINC05021866