MMsINC Database Search


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

MMsINC code: MMs01160173

Type: Neutral
Formula: C₂₁H₂₀FN₅O₂

SMILES:

Fc1ccc(cc1)CN(C(=O)c1nccnc1)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C21H20FN5O2/c22-18-5-3-16(4-6-18)15-27(21(29)19-14-24-9-10-25-19)11-7-20(28)26-13-17-2-1-8-23-12-17/h1-6,8-10,12,14H,7,11,13,15H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.096 kcal/mol

Physical Properties
Molecular Weight: 393.422 g/mol	logS: -1.68879	SlogP: 2.8924	Reactive groups: 0

Topological Properties
Globularity: 0.0585718	Sterimol/B1: 3.50883	Sterimol/B2: 3.76638	Sterimol/B3: 4.96052
Sterimol/B4: 6.6709	Sterimol/L: 18.7503

Surface and Volume Properties
Accessible surface: 662.333	Positive charged surface: 451.698	Negative charged surface: 210.635	Volume: 367.25
Hydrophobic surface: 546.504	Hydrophilic surface: 115.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.