MMsINC Database Search


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MMsINC code: MMs01967632

Type: Neutral
Formula: C₂₂H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C22H18FN3O3/c1-12(22(28)29-2)24-21(27)18-11-16-15-5-3-4-6-17(15)25-20(16)19(26-18)13-7-9-14(23)10-8-13/h3-12,25H,1-2H3,(H,24,27)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6588 kcal/mol

Physical Properties
Molecular Weight: 391.402 g/mol	logS: -5.98791	SlogP: 3.8135	Reactive groups: 0

Topological Properties
Globularity: 0.0358332	Sterimol/B1: 2.11262	Sterimol/B2: 3.76087	Sterimol/B3: 5.01712
Sterimol/B4: 9.86843	Sterimol/L: 18.5831

Surface and Volume Properties
Accessible surface: 654.343	Positive charged surface: 370.138	Negative charged surface: 268.473	Volume: 356.875
Hydrophobic surface: 537.84	Hydrophilic surface: 116.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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.