MMsINC Database Search


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

MMsINC code: MMs01208907

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1nc(nc(C)c1Cc1cc(ccc1)C)C

InChI:

InChI=1/C25H27FN4O/c1-17-5-4-6-20(15-17)16-23-18(2)27-19(3)28-24(23)29-11-13-30(14-12-29)25(31)21-7-9-22(26)10-8-21/h4-10,15H,11-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.027 kcal/mol

Physical Properties
Molecular Weight: 418.516 g/mol	logS: -5.38724	SlogP: 4.09413	Reactive groups: 0

Topological Properties
Globularity: 0.13557	Sterimol/B1: 2.29013	Sterimol/B2: 3.4841	Sterimol/B3: 5.40642
Sterimol/B4: 10.9159	Sterimol/L: 17.3011

Surface and Volume Properties
Accessible surface: 681.24	Positive charged surface: 421.77	Negative charged surface: 259.47	Volume: 412
Hydrophobic surface: 616.726	Hydrophilic surface: 64.514

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.