MMsINC Database Search


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

MMsINC code: MMs03902579

Type: Neutral
Formula: C₁₈H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCc1ncccc1

InChI:

InChI=1/C18H20FN3O2/c1-12(2)16(18(24)21-11-15-5-3-4-10-20-15)22-17(23)13-6-8-14(19)9-7-13/h3-10,12,16H,11H2,1-2H3,(H,21,24)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6539 kcal/mol

Physical Properties
Molecular Weight: 329.375 g/mol	logS: -3.39199	SlogP: 2.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0847912	Sterimol/B1: 2.20194	Sterimol/B2: 2.87431	Sterimol/B3: 5.30894
Sterimol/B4: 6.53287	Sterimol/L: 18.3697

Surface and Volume Properties
Accessible surface: 596.637	Positive charged surface: 360.212	Negative charged surface: 236.425	Volume: 315.875
Hydrophobic surface: 485.146	Hydrophilic surface: 111.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.