MMsINC Database Search


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MMsINC code: MMs01447574

Type: Neutral
Formula: C₂₁H₁₉FN₂O₄

SMILES:

Fc1cc(OCC(=O)c2cc(n(Cc3ccccc3)c2C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C21H19FN2O4/c1-14-10-18(15(2)23(14)12-16-6-4-3-5-7-16)20(25)13-28-21-11-17(22)8-9-19(21)24(26)27/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.279 kcal/mol

Physical Properties
Molecular Weight: 382.391 g/mol	logS: -5.35163	SlogP: 4.72864	Reactive groups: 0

Topological Properties
Globularity: 0.0666851	Sterimol/B1: 2.29575	Sterimol/B2: 3.00472	Sterimol/B3: 5.42455
Sterimol/B4: 7.72331	Sterimol/L: 17.4954

Surface and Volume Properties
Accessible surface: 626.987	Positive charged surface: 314.776	Negative charged surface: 312.211	Volume: 352
Hydrophobic surface: 508.748	Hydrophilic surface: 118.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.