MMsINC Database Search


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MMsINC code: MMs02088226

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCOCC2)cc1

InChI:

InChI=1/C21H19FN4O2/c22-17-3-1-2-16(14-17)21(27)23-18-6-4-15(5-7-18)19-8-9-20(25-24-19)26-10-12-28-13-11-26/h1-9,14H,10-13H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.205 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -5.30986	SlogP: 3.3716	Reactive groups: 0

Topological Properties
Globularity: 0.0105001	Sterimol/B1: 2.51772	Sterimol/B2: 2.53021	Sterimol/B3: 3.28143
Sterimol/B4: 5.31296	Sterimol/L: 21.6081

Surface and Volume Properties
Accessible surface: 639.049	Positive charged surface: 379.382	Negative charged surface: 253.828	Volume: 348.125
Hydrophobic surface: 538.655	Hydrophilic surface: 100.394

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.