MMsINC Database Search


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MMsINC code: MMs01867155

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)N(Cc1cc2cc(OC)ccc2nc1O)C(C)C

InChI:

InChI=1/C21H21FN2O3/c1-13(2)24(21(26)14-4-6-17(22)7-5-14)12-16-10-15-11-18(27-3)8-9-19(15)23-20(16)25/h4-11,13H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=361.281 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.73055	SlogP: 4.4053	Reactive groups: 0

Topological Properties
Globularity: 0.113139	Sterimol/B1: 3.05934	Sterimol/B2: 3.92636	Sterimol/B3: 4.35385
Sterimol/B4: 7.58785	Sterimol/L: 15.8121

Surface and Volume Properties
Accessible surface: 581.344	Positive charged surface: 345.454	Negative charged surface: 230.952	Volume: 337.875
Hydrophobic surface: 457.886	Hydrophilic surface: 123.458

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.