MMsINC Database Search


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MMsINC code: MMs02011140

Type: Neutral
Formula: C₂₀H₁₈FN₃O₂

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C(=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H18FN3O2/c21-14-5-7-15(8-6-14)23-9-11-24(12-10-23)20(26)19(25)17-13-22-18-4-2-1-3-16(17)18/h1-8,13,22H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.625 kcal/mol

Physical Properties
Molecular Weight: 351.381 g/mol	logS: -4.21184	SlogP: 2.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0413023	Sterimol/B1: 2.44332	Sterimol/B2: 3.33738	Sterimol/B3: 3.60199
Sterimol/B4: 6.48406	Sterimol/L: 18.7176

Surface and Volume Properties
Accessible surface: 579.598	Positive charged surface: 342.405	Negative charged surface: 232.252	Volume: 324.875
Hydrophobic surface: 472.814	Hydrophilic surface: 106.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.