MMsINC Database Search


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MMsINC code: MMs03773594

Type: Neutral
Formula: C₂₀H₂₁FN₄O₄

SMILES:

Fc1cc(NC(=O)CN(Cc2nc(O)c3cc(OC)c(OC)cc3n2)C)ccc1

InChI:

InChI=1/C20H21FN4O4/c1-25(11-19(26)22-13-6-4-5-12(21)7-13)10-18-23-15-9-17(29-3)16(28-2)8-14(15)20(27)24-18/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.648 kcal/mol

Physical Properties
Molecular Weight: 400.41 g/mol	logS: -4.17917	SlogP: 2.8286	Reactive groups: 0

Topological Properties
Globularity: 0.0679289	Sterimol/B1: 3.04342	Sterimol/B2: 3.65208	Sterimol/B3: 4.52719
Sterimol/B4: 8.11722	Sterimol/L: 20.1989

Surface and Volume Properties
Accessible surface: 682.994	Positive charged surface: 484.293	Negative charged surface: 192.493	Volume: 363
Hydrophobic surface: 532.17	Hydrophilic surface: 150.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.