MMsINC Database Search


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MMsINC code: MMs01544136

Type: Neutral
Formula: C₁₉H₂₀F₂N₂O₃

SMILES:

Fc1cc(F)ccc1C(NC(=O)COC(=O)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C19H20F2N2O3/c1-12(16-9-6-14(20)10-17(16)21)22-18(24)11-26-19(25)13-4-7-15(8-5-13)23(2)3/h4-10,12H,11H2,1-3H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1178 kcal/mol

Physical Properties
Molecular Weight: 362.376 g/mol	logS: -4.55166	SlogP: 3.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0237041	Sterimol/B1: 2.15347	Sterimol/B2: 2.57667	Sterimol/B3: 5.04704
Sterimol/B4: 5.80325	Sterimol/L: 20.8679

Surface and Volume Properties
Accessible surface: 636.312	Positive charged surface: 397.034	Negative charged surface: 239.279	Volume: 335.375
Hydrophobic surface: 538.838	Hydrophilic surface: 97.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.