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MMsINC code: MMs01140309

Type: Neutral
Formula: C₂₅H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)CN(Cc1ccccc1)Cc1oc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C25H23FN2O3/c26-21-10-8-20(9-11-21)17-28(16-19-5-2-1-3-6-19)18-23-12-13-24(31-23)25(29)27-15-22-7-4-14-30-22/h1-14H,15-18H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.464 kcal/mol

Physical Properties
Molecular Weight: 418.468 g/mol	logS: -6.6572	SlogP: 6.2097	Reactive groups: 0

Topological Properties
Globularity: 0.0643099	Sterimol/B1: 3.23989	Sterimol/B2: 3.37575	Sterimol/B3: 4.27031
Sterimol/B4: 9.79745	Sterimol/L: 17.6426

Surface and Volume Properties
Accessible surface: 713.768	Positive charged surface: 380.932	Negative charged surface: 332.836	Volume: 401.75
Hydrophobic surface: 614.995	Hydrophilic surface: 98.773

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01140310
COMGENEX-ZINC04458909