MMsINC Database Search


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MMsINC code: MMs00413946

Type: Neutral
Formula: C₂₁H₁₈F₂N₄O

SMILES:

Fc1cc(ccc1F)C(=O)NCCNc1nc2cc(C)c(cc2cc1C#N)C

InChI:

InChI=1/C21H18F2N4O/c1-12-7-15-9-16(11-24)20(27-19(15)8-13(12)2)25-5-6-26-21(28)14-3-4-17(22)18(23)10-14/h3-4,7-10H,5-6H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2603 kcal/mol

Physical Properties
Molecular Weight: 380.398 g/mol	logS: -5.91034	SlogP: 3.84342	Reactive groups: 0

Topological Properties
Globularity: 0.0054303	Sterimol/B1: 2.38116	Sterimol/B2: 2.51232	Sterimol/B3: 4.06243
Sterimol/B4: 8.32415	Sterimol/L: 19.7853

Surface and Volume Properties
Accessible surface: 659.929	Positive charged surface: 357.488	Negative charged surface: 297.131	Volume: 350.25
Hydrophobic surface: 512.663	Hydrophilic surface: 147.266

Pharmacophoric Properties
Hydrogen bond donors: 2	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.