MMsINC Database Search


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MMsINC code: MMs01191114

Type: Neutral
Formula: C₂₂H₁₇FN₄O₃

SMILES:

Fc1ccccc1N1C(=O)c2c(N(CC(=O)NCc3ncccc3)C1=O)cccc2

InChI:

InChI=1/C22H17FN4O3/c23-17-9-2-4-11-19(17)27-21(29)16-8-1-3-10-18(16)26(22(27)30)14-20(28)25-13-15-7-5-6-12-24-15/h1-12H,13-14H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.429 kcal/mol

Physical Properties
Molecular Weight: 404.401 g/mol	logS: -4.68001	SlogP: 3.3903	Reactive groups: 0

Topological Properties
Globularity: 0.0521031	Sterimol/B1: 2.49538	Sterimol/B2: 3.39067	Sterimol/B3: 3.83496
Sterimol/B4: 10.2327	Sterimol/L: 17.6983

Surface and Volume Properties
Accessible surface: 661.342	Positive charged surface: 378.673	Negative charged surface: 282.669	Volume: 362.25
Hydrophobic surface: 549.25	Hydrophilic surface: 112.092

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.