MMsINC Database Search


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MMsINC code: MMs01563442

Type: Neutral
Formula: C₁₉H₂₀FN₃O₃

SMILES:

Fc1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CCCCC3)cc2)c(cc1)C

InChI:

InChI=1/C19H20FN3O3/c1-13-5-7-15(20)12-16(13)21-19(24)14-6-8-17(18(11-14)23(25)26)22-9-3-2-4-10-22/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.78 kcal/mol

Physical Properties
Molecular Weight: 357.385 g/mol	logS: -5.28211	SlogP: 4.28492	Reactive groups: 0

Topological Properties
Globularity: 0.0400496	Sterimol/B1: 2.05412	Sterimol/B2: 3.09022	Sterimol/B3: 4.25367
Sterimol/B4: 8.14757	Sterimol/L: 18.1699

Surface and Volume Properties
Accessible surface: 591.554	Positive charged surface: 341.384	Negative charged surface: 250.169	Volume: 326.125
Hydrophobic surface: 487.44	Hydrophilic surface: 104.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.