MMsINC Database Search


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

MMsINC code: MMs00263595

Type: Neutral
Formula: C₂₆H₂₈FN₃

SMILES:

Fc1ccccc1CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C26H28FN3/c1-2-30-25-10-6-4-8-22(25)23-17-20(11-12-26(23)30)18-28-13-15-29(16-14-28)19-21-7-3-5-9-24(21)27/h3-12,17H,2,13-16,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.769 kcal/mol

Physical Properties
Molecular Weight: 401.529 g/mol	logS: -5.72374	SlogP: 6.0705	Reactive groups: 0

Topological Properties
Globularity: 0.107433	Sterimol/B1: 2.12204	Sterimol/B2: 5.01025	Sterimol/B3: 6.14292
Sterimol/B4: 6.64425	Sterimol/L: 16.8171

Surface and Volume Properties
Accessible surface: 692.337	Positive charged surface: 453.145	Negative charged surface: 228.195	Volume: 410.125
Hydrophobic surface: 656.831	Hydrophilic surface: 35.506

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

MMs00263597
ASINEX-ZINC02086673