MMsINC Database Search


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MMsINC code: MMs00572355

Type: Neutral
Formula: C₂₁H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)CN1c2c(cccc2)C(O)(Cc2ccncc2)C1=O

InChI:

InChI=1/C21H17FN2O2/c22-17-7-5-16(6-8-17)14-24-19-4-2-1-3-18(19)21(26,20(24)25)13-15-9-11-23-12-10-15/h1-12,26H,13-14H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9303 kcal/mol

Physical Properties
Molecular Weight: 348.377 g/mol	logS: -4.03495	SlogP: 3.77567	Reactive groups: 0

Topological Properties
Globularity: 0.130872	Sterimol/B1: 2.43851	Sterimol/B2: 2.78855	Sterimol/B3: 4.81701
Sterimol/B4: 10.0275	Sterimol/L: 13.9946

Surface and Volume Properties
Accessible surface: 555.92	Positive charged surface: 328.508	Negative charged surface: 227.412	Volume: 326.75
Hydrophobic surface: 484.953	Hydrophilic surface: 70.967

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.