MMsINC Database Search


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MMsINC code: MMs00333806

Type: Neutral
Formula: C₂₀H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc(ccc1N1CCN(CC1)C)C(OC)=O

InChI:

InChI=1/C20H22FN3O3/c1-23-9-11-24(12-10-23)18-8-5-15(20(26)27-2)13-17(18)22-19(25)14-3-6-16(21)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.394 kcal/mol

Physical Properties
Molecular Weight: 371.412 g/mol	logS: -4.00572	SlogP: 2.6164	Reactive groups: 0

Topological Properties
Globularity: 0.0701684	Sterimol/B1: 2.24466	Sterimol/B2: 3.50008	Sterimol/B3: 3.78538
Sterimol/B4: 11.8658	Sterimol/L: 15.5822

Surface and Volume Properties
Accessible surface: 632.117	Positive charged surface: 447.929	Negative charged surface: 184.187	Volume: 350.25
Hydrophobic surface: 548.715	Hydrophilic surface: 83.402

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

MMs00333807
ASINEX-ZINC04412467