MMsINC Database Search


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MMsINC code: MMs01175288

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃

SMILES:

Fc1cc(ccc1)C(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C25H21FN2O3/c1-30-23-9-7-16(13-24(23)31-2)20-8-6-18(22-15-27-11-10-21(20)22)14-28-25(29)17-4-3-5-19(26)12-17/h3-13,15H,14H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.038 kcal/mol

Physical Properties
Molecular Weight: 416.452 g/mol	logS: -6.74077	SlogP: 5.2545	Reactive groups: 0

Topological Properties
Globularity: 0.0753001	Sterimol/B1: 2.03047	Sterimol/B2: 2.80625	Sterimol/B3: 6.01602
Sterimol/B4: 7.58161	Sterimol/L: 20.1006

Surface and Volume Properties
Accessible surface: 698.83	Positive charged surface: 452.784	Negative charged surface: 234.037	Volume: 391.75
Hydrophobic surface: 622.501	Hydrophilic surface: 76.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.