MMsINC Database Search


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MMsINC code: MMs00769661

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃

SMILES:

Fc1ccccc1CN1C(=O)/C(/NC1=O)=C/c1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C21H20FN3O3/c22-18-4-2-1-3-16(18)14-25-20(26)19(23-21(25)27)13-15-5-7-17(8-6-15)24-9-11-28-12-10-24/h1-8,13H,9-12,14H2,(H,23,27)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.895 kcal/mol

Physical Properties
Molecular Weight: 381.407 g/mol	logS: -4.65553	SlogP: 3.0216	Reactive groups: 0

Topological Properties
Globularity: 0.0449158	Sterimol/B1: 2.38257	Sterimol/B2: 3.03242	Sterimol/B3: 4.03094
Sterimol/B4: 8.48552	Sterimol/L: 16.8964

Surface and Volume Properties
Accessible surface: 612.728	Positive charged surface: 411.974	Negative charged surface: 200.753	Volume: 350.5
Hydrophobic surface: 496.28	Hydrophilic surface: 116.448

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

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Ions/Tautomers related molecules: no related molecules available.