MMsINC Database Search


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MMsINC code: MMs02873478

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccccc1CN1C(=O)/C(/NC1=O)=C/c1cc(n(c1C)-c1ncccc1)C

InChI:

InChI=1/C22H19FN4O2/c1-14-11-17(15(2)27(14)20-9-5-6-10-24-20)12-19-21(28)26(22(29)25-19)13-16-7-3-4-8-18(16)23/h3-12H,13H2,1-2H3,(H,25,29)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.07 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -4.27763	SlogP: 3.98754	Reactive groups: 0

Topological Properties
Globularity: 0.0599994	Sterimol/B1: 2.19983	Sterimol/B2: 3.70646	Sterimol/B3: 4.40473
Sterimol/B4: 7.00517	Sterimol/L: 18.8222

Surface and Volume Properties
Accessible surface: 642.311	Positive charged surface: 371.316	Negative charged surface: 270.995	Volume: 363
Hydrophobic surface: 533.211	Hydrophilic surface: 109.1

Pharmacophoric Properties
Hydrogen bond donors: 1	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.