MMsINC Database Search


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MMsINC code: MMs00386937

Type: Neutral
Formula: C₂₂H₁₇FN₄O₂

SMILES:

Fc1ccc(cc1)CN(C(=O)c1ccncc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C22H17FN4O2/c23-17-7-5-15(6-8-17)13-27(22(29)16-9-11-24-12-10-16)14-20-25-19-4-2-1-3-18(19)21(28)26-20/h1-12H,13-14H2,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5104 kcal/mol

Physical Properties
Molecular Weight: 388.402 g/mol	logS: -4.83067	SlogP: 3.6031	Reactive groups: 0

Topological Properties
Globularity: 0.168025	Sterimol/B1: 2.60237	Sterimol/B2: 3.55943	Sterimol/B3: 5.51134
Sterimol/B4: 8.93507	Sterimol/L: 16.3451

Surface and Volume Properties
Accessible surface: 611.535	Positive charged surface: 358.447	Negative charged surface: 253.088	Volume: 355.5
Hydrophobic surface: 496.602	Hydrophilic surface: 114.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.