MMsINC Database Search


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MMsINC code: MMs00806025

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccccc1C(=O)N(Cc1onc(n1)-c1cc(ccc1)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=284.906 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -6.41509	SlogP: 4.50132	Reactive groups: 0

Topological Properties
Globularity: 0.0535285	Sterimol/B1: 2.70351	Sterimol/B2: 3.91235	Sterimol/B3: 5.01891
Sterimol/B4: 5.88566	Sterimol/L: 17.863

Surface and Volume Properties
Accessible surface: 601.662	Positive charged surface: 337.721	Negative charged surface: 263.941	Volume: 330.75
Hydrophobic surface: 493.794	Hydrophilic surface: 107.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.