MMsINC Database Search


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MMsINC code: MMs01255626

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1=NN(CCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20FN3O2/c1-2-3-12-24-20(26)17-7-5-4-6-16(17)18(23-24)19(25)22-13-14-8-10-15(21)11-9-14/h4-11H,2-3,12-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5667 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.36511	SlogP: 3.3685	Reactive groups: 0

Topological Properties
Globularity: 0.0784529	Sterimol/B1: 2.53213	Sterimol/B2: 2.66916	Sterimol/B3: 4.71741
Sterimol/B4: 11.7791	Sterimol/L: 15.5843

Surface and Volume Properties
Accessible surface: 630.019	Positive charged surface: 384.492	Negative charged surface: 245.527	Volume: 335
Hydrophobic surface: 527.157	Hydrophilic surface: 102.862

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.