MMsINC Database Search


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MMsINC code: MMs01024672

Type: Neutral
Formula: C₂₄H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)Cn1c2c(cccc2)c(CNCc2ccccc2)c1C(O)=O

InChI:

InChI=1/C24H21FN2O2/c25-19-10-6-9-18(13-19)16-27-22-12-5-4-11-20(22)21(23(27)24(28)29)15-26-14-17-7-2-1-3-8-17/h1-13,26H,14-16H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6877 kcal/mol

Physical Properties
Molecular Weight: 388.442 g/mol	logS: -5.26239	SlogP: 5.6159	Reactive groups: 0

Topological Properties
Globularity: 0.0682657	Sterimol/B1: 2.6785	Sterimol/B2: 4.63371	Sterimol/B3: 4.85345
Sterimol/B4: 6.89229	Sterimol/L: 17.9739

Surface and Volume Properties
Accessible surface: 651.472	Positive charged surface: 361.15	Negative charged surface: 285.539	Volume: 376.375
Hydrophobic surface: 554.341	Hydrophilic surface: 97.131

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.