MMsINC Database Search


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MMsINC code: MMs01065928

Type: Neutral
Formula: C₂₃H₂₁FN₄O₂

SMILES:

Fc1ccc(-n2nc(C)c(C(=O)Nc3ccc(OCC)cc3)c2-n2cccc2)cc1

InChI:

InChI=1/C23H21FN4O2/c1-3-30-20-12-8-18(9-13-20)25-22(29)21-16(2)26-28(19-10-6-17(24)7-11-19)23(21)27-14-4-5-15-27/h4-15H,3H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.699 kcal/mol

Physical Properties
Molecular Weight: 404.445 g/mol	logS: -4.96709	SlogP: 4.76152	Reactive groups: 0

Topological Properties
Globularity: 0.0420587	Sterimol/B1: 2.72206	Sterimol/B2: 4.2547	Sterimol/B3: 4.61171
Sterimol/B4: 7.12502	Sterimol/L: 20.0316

Surface and Volume Properties
Accessible surface: 682.19	Positive charged surface: 381.039	Negative charged surface: 301.152	Volume: 383.125
Hydrophobic surface: 585.654	Hydrophilic surface: 96.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.