MMsINC Database Search


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MMsINC code: MMs01453302

Type: Neutral
Formula: C₂₀H₁₈FN₃O₄

SMILES:

Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(OC(C(=O)N)C)=O)cc1

InChI:

InChI=1/C20H18FN3O4/c1-12(19(22)25)28-20(26)17-11-24(15-8-6-14(21)7-9-15)23-18(17)13-4-3-5-16(10-13)27-2/h3-12H,1-2H3,(H2,22,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9972 kcal/mol

Physical Properties
Molecular Weight: 383.379 g/mol	logS: -5.26683	SlogP: 2.7176	Reactive groups: 0

Topological Properties
Globularity: 0.0542181	Sterimol/B1: 2.06841	Sterimol/B2: 3.50138	Sterimol/B3: 4.4411
Sterimol/B4: 11.8102	Sterimol/L: 15.7995

Surface and Volume Properties
Accessible surface: 649.088	Positive charged surface: 373.282	Negative charged surface: 275.806	Volume: 349.25
Hydrophobic surface: 464.786	Hydrophilic surface: 184.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.