MMsINC Database Search


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MMsINC code: MMs02798128

Type: Neutral
Formula: C₁₆H₂₁FN₄O₄

SMILES:

Fc1ccc(NC(=O)N2CCCC2C(=O)NC(C)(C)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H21FN4O4/c1-16(2,3)19-14(22)12-5-4-8-20(12)15(23)18-10-6-7-11(17)13(9-10)21(24)25/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,23)(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1637 kcal/mol

Physical Properties
Molecular Weight: 352.366 g/mol	logS: -4.11399	SlogP: 2.6449	Reactive groups: 0

Topological Properties
Globularity: 0.101987	Sterimol/B1: 2.62833	Sterimol/B2: 3.83727	Sterimol/B3: 5.5539
Sterimol/B4: 7.23652	Sterimol/L: 16.1964

Surface and Volume Properties
Accessible surface: 588.048	Positive charged surface: 350.4	Negative charged surface: 237.648	Volume: 317.25
Hydrophobic surface: 410.083	Hydrophilic surface: 177.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.