MMsINC Database Search


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

MMsINC code: MMs01530495

Type: Neutral
Formula: C₂₂H₂₀FN₅O

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)NCCCn1ccnc1)-c1ccccc1

InChI:

InChI=1/C22H20FN5O/c23-18-9-7-17(8-10-18)21-20(15-28(26-21)19-5-2-1-3-6-19)22(29)25-11-4-13-27-14-12-24-16-27/h1-3,5-10,12,14-16H,4,11,13H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6031 kcal/mol

Physical Properties
Molecular Weight: 389.434 g/mol	logS: -4.86942	SlogP: 3.9614	Reactive groups: 0

Topological Properties
Globularity: 0.0297147	Sterimol/B1: 2.46007	Sterimol/B2: 3.53382	Sterimol/B3: 3.68453
Sterimol/B4: 12.9416	Sterimol/L: 17.6568

Surface and Volume Properties
Accessible surface: 687.564	Positive charged surface: 410.563	Negative charged surface: 277.002	Volume: 371.375
Hydrophobic surface: 594.19	Hydrophilic surface: 93.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.