MMsINC Database Search


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MMsINC code: MMs00678368

Type: Neutral
Formula: C₂₃H₂₁N₃O₅

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C23H21N3O5/c1-3-31-21-12-11-16(13-20(21)26(29)30)22(27)24-17-8-6-9-18(14-17)25-23(28)19-10-5-4-7-15(19)2/h4-14H,3H2,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.374 kcal/mol

Physical Properties
Molecular Weight: 419.437 g/mol	logS: -6.9666	SlogP: 4.80652	Reactive groups: 0

Topological Properties
Globularity: 0.0272038	Sterimol/B1: 3.12943	Sterimol/B2: 4.24735	Sterimol/B3: 4.66493
Sterimol/B4: 6.71358	Sterimol/L: 21.7861

Surface and Volume Properties
Accessible surface: 710.452	Positive charged surface: 389.299	Negative charged surface: 321.153	Volume: 383.375
Hydrophobic surface: 547.443	Hydrophilic surface: 163.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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.