MMsINC Database Search


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MMsINC code: MMs01853211

Type: Neutral
Formula: C₂₀H₁₈FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C20H18FN3O/c21-16-6-8-17(9-7-16)23-11-13-24(14-12-23)20(25)19-10-5-15-3-1-2-4-18(15)22-19/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.976 kcal/mol

Physical Properties
Molecular Weight: 335.382 g/mol	logS: -4.33205	SlogP: 3.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0468432	Sterimol/B1: 2.96568	Sterimol/B2: 3.20527	Sterimol/B3: 3.25917
Sterimol/B4: 7.04206	Sterimol/L: 16.8526

Surface and Volume Properties
Accessible surface: 568.517	Positive charged surface: 333.388	Negative charged surface: 229.32	Volume: 314.625
Hydrophobic surface: 506.627	Hydrophilic surface: 61.89

Pharmacophoric Properties
Hydrogen bond donors: 0	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.