MMsINC Database Search


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MMsINC code: MMs01146478

Type: Neutral
Formula: C₂₄H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(OC)ccc1

InChI:

InChI=1/C24H19FN2O2/c1-29-18-6-4-5-16(13-18)19-10-9-17(22-15-26-12-11-20(19)22)14-27-24(28)21-7-2-3-8-23(21)25/h2-13,15H,14H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.54 kcal/mol

Physical Properties
Molecular Weight: 386.426 g/mol	logS: -6.69039	SlogP: 5.2459	Reactive groups: 0

Topological Properties
Globularity: 0.0788582	Sterimol/B1: 3.00597	Sterimol/B2: 3.45397	Sterimol/B3: 5.15718
Sterimol/B4: 5.69916	Sterimol/L: 20.3249

Surface and Volume Properties
Accessible surface: 651.828	Positive charged surface: 399.546	Negative charged surface: 239.736	Volume: 364.875
Hydrophobic surface: 584.809	Hydrophilic surface: 67.019

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.