MMsINC Database Search


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MMsINC code: MMs01670632

Type: Neutral
Formula: C₂₃H₂₃FN₄O₂

SMILES:

Fc1ccccc1Nc1ncccc1C(=O)N1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C23H23FN4O2/c1-30-18-10-8-17(9-11-18)27-13-15-28(16-14-27)23(29)19-5-4-12-25-22(19)26-21-7-3-2-6-20(21)24/h2-12H,13-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.228 kcal/mol

Physical Properties
Molecular Weight: 406.461 g/mol	logS: -4.31441	SlogP: 3.9353	Reactive groups: 0

Topological Properties
Globularity: 0.100051	Sterimol/B1: 2.97112	Sterimol/B2: 3.01936	Sterimol/B3: 5.63924
Sterimol/B4: 8.30678	Sterimol/L: 18.6579

Surface and Volume Properties
Accessible surface: 669.91	Positive charged surface: 455.312	Negative charged surface: 214.598	Volume: 381.375
Hydrophobic surface: 608.19	Hydrophilic surface: 61.72

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.