MMsINC Database Search


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MMsINC code: MMs03788443

Type: Neutral
Formula: C₁₉H₂₀FN₃O₄

SMILES:

Fc1ccccc1C(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2OC)CC1

InChI:

InChI=1/C19H20FN3O4/c1-27-18-12-14(23(25)26)6-7-17(18)21-13-8-10-22(11-9-13)19(24)15-4-2-3-5-16(15)20/h2-7,12-13,21H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.326 kcal/mol

Physical Properties
Molecular Weight: 373.384 g/mol	logS: -4.70379	SlogP: 3.4592	Reactive groups: 0

Topological Properties
Globularity: 0.0587246	Sterimol/B1: 2.53716	Sterimol/B2: 3.85213	Sterimol/B3: 4.09551
Sterimol/B4: 7.64828	Sterimol/L: 18.5946

Surface and Volume Properties
Accessible surface: 616.122	Positive charged surface: 366.136	Negative charged surface: 249.987	Volume: 336.25
Hydrophobic surface: 485.092	Hydrophilic surface: 131.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.