MMsINC Database Search


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MMsINC code: MMs01683680

Type: Neutral
Formula: C₁₈H₁₈FN₃O₄

SMILES:

Fc1ccc(cc1)CNC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C18H18FN3O4/c1-2-21(18(24)14-4-3-5-16(10-14)22(25)26)12-17(23)20-11-13-6-8-15(19)9-7-13/h3-10H,2,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7757 kcal/mol

Physical Properties
Molecular Weight: 359.357 g/mol	logS: -4.77791	SlogP: 2.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0641868	Sterimol/B1: 2.33282	Sterimol/B2: 2.55558	Sterimol/B3: 4.28009
Sterimol/B4: 10.416	Sterimol/L: 16.1958

Surface and Volume Properties
Accessible surface: 593.833	Positive charged surface: 298.717	Negative charged surface: 295.116	Volume: 322.5
Hydrophobic surface: 419.34	Hydrophilic surface: 174.493

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.