MMsINC Database Search


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MMsINC code: MMs01024686

Type: Neutral
Formula: C₂₅H₂₃FN₂O₂

SMILES:

Fc1cc(ccc1)Cn1c2c(cccc2)c(CNCc2cc(ccc2)C)c1C(O)=O

InChI:

InChI=1/C25H23FN2O2/c1-17-6-4-7-18(12-17)14-27-15-22-21-10-2-3-11-23(21)28(24(22)25(29)30)16-19-8-5-9-20(26)13-19/h2-13,27H,14-16H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3081 kcal/mol

Physical Properties
Molecular Weight: 402.469 g/mol	logS: -5.73631	SlogP: 5.92432	Reactive groups: 0

Topological Properties
Globularity: 0.0597017	Sterimol/B1: 3.33141	Sterimol/B2: 4.28436	Sterimol/B3: 4.93162
Sterimol/B4: 6.4807	Sterimol/L: 18.5347

Surface and Volume Properties
Accessible surface: 677.628	Positive charged surface: 386.805	Negative charged surface: 285.948	Volume: 391.375
Hydrophobic surface: 581.289	Hydrophilic surface: 96.339

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.