MMsINC Database Search


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MMsINC code: MMs01060920

Type: Neutral
Formula: C₂₃H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2c(nc1C)C=CN(Cc1cccnc1)C2=O

InChI:

InChI=1/C23H19FN4O2/c1-15-19(22(29)26-13-16-4-6-18(24)7-5-16)11-20-21(27-15)8-10-28(23(20)30)14-17-3-2-9-25-12-17/h2-12H,13-14H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3484 kcal/mol

Physical Properties
Molecular Weight: 402.429 g/mol	logS: -3.74693	SlogP: 4.01362	Reactive groups: 0

Topological Properties
Globularity: 0.0775704	Sterimol/B1: 2.39966	Sterimol/B2: 3.28164	Sterimol/B3: 4.74986
Sterimol/B4: 10.5101	Sterimol/L: 16.3054

Surface and Volume Properties
Accessible surface: 667.898	Positive charged surface: 412.318	Negative charged surface: 255.58	Volume: 372.125
Hydrophobic surface: 565.737	Hydrophilic surface: 102.161

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.