MMsINC Database Search


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MMsINC code: MMs02610815

Type: Neutral
Formula: C₂₀H₁₈FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(N2CCc3c(C2)cccc3)c1)C

InChI:

InChI=1/C20H18FN3/c1-14-22-19(16-6-8-18(21)9-7-16)12-20(23-14)24-11-10-15-4-2-3-5-17(15)13-24/h2-9,12H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7828 kcal/mol

Physical Properties
Molecular Weight: 319.383 g/mol	logS: -5.16063	SlogP: 4.42019	Reactive groups: 0

Topological Properties
Globularity: 0.0328538	Sterimol/B1: 2.02026	Sterimol/B2: 2.45777	Sterimol/B3: 4.02609
Sterimol/B4: 9.3164	Sterimol/L: 16.6829

Surface and Volume Properties
Accessible surface: 572.964	Positive charged surface: 338.545	Negative charged surface: 228.828	Volume: 312.5
Hydrophobic surface: 533.507	Hydrophilic surface: 39.457

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.