MMsINC Database Search


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MMsINC code: MMs00772815

Type: Neutral
Formula: C₂₁H₂₀FN₅O₂

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/Nc1ccc(OC)cc1)\Nc1nc(cc(n1)C)C

InChI:

InChI=1/C21H20FN5O2/c1-13-11-14(2)24-20(23-13)27-21(25-17-7-9-18(29-3)10-8-17)26-19(28)15-5-4-6-16(22)12-15/h4-12H,1-3H3,(H2,23,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2482 kcal/mol

Physical Properties
Molecular Weight: 393.422 g/mol	logS: -5.97877	SlogP: 3.96154	Reactive groups: 0

Topological Properties
Globularity: 0.011288	Sterimol/B1: 2.54696	Sterimol/B2: 2.89382	Sterimol/B3: 4.02349
Sterimol/B4: 9.69896	Sterimol/L: 15.9531

Surface and Volume Properties
Accessible surface: 648.179	Positive charged surface: 393.136	Negative charged surface: 255.042	Volume: 364.625
Hydrophobic surface: 557.354	Hydrophilic surface: 90.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.