MMsINC Database Search


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MMsINC code: MMs02723036

Type: Neutral
Formula: C₂₁H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)C1C(C(OCC)=O)=C(OC(N)=C1C#N)C

InChI:

InChI=1/C21H18FN3O3/c1-3-27-21(26)18-12(2)28-20(24)17(9-23)19(18)15-8-14(10-25-11-15)13-4-6-16(22)7-5-13/h4-8,10-11,19H,3,24H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1933 kcal/mol

Physical Properties
Molecular Weight: 379.391 g/mol	logS: -5.27695	SlogP: 3.53248	Reactive groups: 0

Topological Properties
Globularity: 0.137799	Sterimol/B1: 2.47599	Sterimol/B2: 3.79919	Sterimol/B3: 4.54827
Sterimol/B4: 11.0189	Sterimol/L: 15.8698

Surface and Volume Properties
Accessible surface: 624.206	Positive charged surface: 350.253	Negative charged surface: 264.404	Volume: 349
Hydrophobic surface: 437.532	Hydrophilic surface: 186.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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.