MMsINC Database Search


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MMsINC code: MMs00672180

Type: Neutral
Formula: C₁₈H₁₈FN₃O₄

SMILES:

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

InChI:

InChI=1/C18H18FN3O4/c1-26-17-7-6-13(12-16(17)22(24)25)18(23)21-10-8-20(9-11-21)15-5-3-2-4-14(15)19/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.234 kcal/mol

Physical Properties
Molecular Weight: 359.357 g/mol	logS: -4.4312	SlogP: 2.7049	Reactive groups: 0

Topological Properties
Globularity: 0.123288	Sterimol/B1: 2.18069	Sterimol/B2: 3.3134	Sterimol/B3: 5.35336
Sterimol/B4: 7.13795	Sterimol/L: 16.5771

Surface and Volume Properties
Accessible surface: 587.605	Positive charged surface: 356.854	Negative charged surface: 230.751	Volume: 317.5
Hydrophobic surface: 464.921	Hydrophilic surface: 122.684

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.