MMsINC Database Search


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MMsINC code: MMs01140924

Type: Neutral
Formula: C₂₁H₂₃F₂N₃O₃

SMILES:

Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccccc1OC)C(=O)N(C)C

InChI:

InChI=1/C21H23F2N3O3/c1-25(2)21(27)26(12-14-8-9-15(22)10-18(14)23)13-16-11-19(24-29-16)17-6-4-5-7-20(17)28-3/h4-10,16H,11-13H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.335 kcal/mol

Physical Properties
Molecular Weight: 403.429 g/mol	logS: -4.15815	SlogP: 3.9166	Reactive groups: 0

Topological Properties
Globularity: 0.108542	Sterimol/B1: 2.17809	Sterimol/B2: 3.36552	Sterimol/B3: 5.5979
Sterimol/B4: 8.88416	Sterimol/L: 17.8586

Surface and Volume Properties
Accessible surface: 656.312	Positive charged surface: 438.482	Negative charged surface: 217.83	Volume: 369.625
Hydrophobic surface: 593.382	Hydrophilic surface: 62.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.