MMsINC Database Search


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MMsINC code: MMs01161465

Type: Neutral
Formula: C₂₃H₂₃FN₄O₃

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C23H23FN4O3/c1-2-31-23(30)27-14-12-26(13-15-27)22(29)21-16-20(18-10-6-7-11-19(18)24)25-28(21)17-8-4-3-5-9-17/h3-11,16H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4882 kcal/mol

Physical Properties
Molecular Weight: 422.46 g/mol	logS: -5.04146	SlogP: 3.5927	Reactive groups: 0

Topological Properties
Globularity: 0.0754033	Sterimol/B1: 2.50555	Sterimol/B2: 5.35466	Sterimol/B3: 5.52193
Sterimol/B4: 9.6248	Sterimol/L: 16.4591

Surface and Volume Properties
Accessible surface: 705.482	Positive charged surface: 445.641	Negative charged surface: 259.841	Volume: 394.25
Hydrophobic surface: 605.518	Hydrophilic surface: 99.964

Pharmacophoric Properties
Hydrogen bond donors: 0	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.