MMsINC Database Search


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MMsINC code: MMs01970461

Type: Neutral
Formula: C₂₀H₁₈FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N(Cc1onc(n1)-c1cc(ccc1)C)CC=C

InChI:

InChI=1/C20H18FN3O2/c1-3-10-24(20(25)16-8-5-9-17(21)12-16)13-18-22-19(23-26-18)15-7-4-6-14(2)11-15/h3-9,11-12H,1,10,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.333 kcal/mol

Physical Properties
Molecular Weight: 351.381 g/mol	logS: -6.2569	SlogP: 4.27892	Reactive groups: 0

Topological Properties
Globularity: 0.0536824	Sterimol/B1: 3.26359	Sterimol/B2: 3.738	Sterimol/B3: 4.48323
Sterimol/B4: 7.75025	Sterimol/L: 15.9786

Surface and Volume Properties
Accessible surface: 599.064	Positive charged surface: 325.018	Negative charged surface: 274.047	Volume: 330.5
Hydrophobic surface: 472.406	Hydrophilic surface: 126.658

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.