MMsINC Database Search


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MMsINC code: MMs01787759

Type: Neutral
Formula: C₂₁H₁₈FN₃O₃

SMILES:

Fc1ccc(N2C(=O)C3(N(CCc4c3[nH]c3c4cc(OC)cc3)C2=O)C)cc1

InChI:

InChI=1/C21H18FN3O3/c1-21-18-15(16-11-14(28-2)7-8-17(16)23-18)9-10-24(21)20(27)25(19(21)26)13-5-3-12(22)4-6-13/h3-8,11,23H,9-10H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2914 kcal/mol

Physical Properties
Molecular Weight: 379.391 g/mol	logS: -4.81952	SlogP: 3.86717	Reactive groups: 0

Topological Properties
Globularity: 0.107415	Sterimol/B1: 2.18819	Sterimol/B2: 3.66946	Sterimol/B3: 6.18968
Sterimol/B4: 6.31982	Sterimol/L: 18.1747

Surface and Volume Properties
Accessible surface: 592.224	Positive charged surface: 358.855	Negative charged surface: 227.7	Volume: 341.375
Hydrophobic surface: 501.082	Hydrophilic surface: 91.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.