MMsINC Database Search


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MMsINC code: MMs01721313

Type: Neutral
Formula: C₂₀H₂₀FN₃O₄

SMILES:

Fc1ccc(cc1)C(NC(=O)CN1C=Nc2c(cc(OC)c(OC)c2)C1=O)C

InChI:

InChI=1/C20H20FN3O4/c1-12(13-4-6-14(21)7-5-13)23-19(25)10-24-11-22-16-9-18(28-3)17(27-2)8-15(16)20(24)26/h4-9,11-12H,10H2,1-3H3,(H,23,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3893 kcal/mol

Physical Properties
Molecular Weight: 385.395 g/mol	logS: -4.64516	SlogP: 2.9314	Reactive groups: 0

Topological Properties
Globularity: 0.0503078	Sterimol/B1: 2.4081	Sterimol/B2: 2.47994	Sterimol/B3: 4.87376
Sterimol/B4: 7.76261	Sterimol/L: 19.898

Surface and Volume Properties
Accessible surface: 656.181	Positive charged surface: 442.837	Negative charged surface: 213.343	Volume: 353
Hydrophobic surface: 518.373	Hydrophilic surface: 137.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.