MMsINC Database Search


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MMsINC code: MMs01071475

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccc(NC(=O)CN2N(C(=O)c3cccnc23)c2ccc(cc2)C)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.241 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -5.17903	SlogP: 3.85804	Reactive groups: 0

Topological Properties
Globularity: 0.112034	Sterimol/B1: 1.969	Sterimol/B2: 3.56058	Sterimol/B3: 4.0434
Sterimol/B4: 12.5035	Sterimol/L: 15.0964

Surface and Volume Properties
Accessible surface: 656.349	Positive charged surface: 393.35	Negative charged surface: 262.999	Volume: 362.75
Hydrophobic surface: 566.023	Hydrophilic surface: 90.326

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.