MMsINC Database Search


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MMsINC code: MMs00669451

Type: Neutral
Formula: C₁₉H₂₀FN₃O₅

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C19H20FN3O5/c1-27-17-11-13(16(23(25)26)12-18(17)28-2)19(24)22-9-7-21(8-10-22)15-6-4-3-5-14(15)20/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.921 kcal/mol

Physical Properties
Molecular Weight: 389.383 g/mol	logS: -4.48158	SlogP: 2.7135	Reactive groups: 0

Topological Properties
Globularity: 0.126807	Sterimol/B1: 2.35078	Sterimol/B2: 3.4142	Sterimol/B3: 5.12946
Sterimol/B4: 8.90424	Sterimol/L: 17.1362

Surface and Volume Properties
Accessible surface: 616.796	Positive charged surface: 406.449	Negative charged surface: 210.346	Volume: 343.25
Hydrophobic surface: 499.577	Hydrophilic surface: 117.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.