MMsINC Database Search


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MMsINC code: MMs03501130

Type: Neutral
Formula: C₂₂H₂₇N₃O₅

SMILES:

O(CCCC)c1cc(ccc1)C(=O)N1CCN(CC1)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C22H27N3O5/c1-3-4-14-30-19-7-5-6-17(15-19)22(26)24-12-10-23(11-13-24)20-9-8-18(29-2)16-21(20)25(27)28/h5-9,15-16H,3-4,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.913 kcal/mol

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -5.2308	SlogP: 3.7447	Reactive groups: 0

Topological Properties
Globularity: 0.0861819	Sterimol/B1: 2.32664	Sterimol/B2: 4.63812	Sterimol/B3: 4.94512
Sterimol/B4: 9.01633	Sterimol/L: 20.459

Surface and Volume Properties
Accessible surface: 709.373	Positive charged surface: 482.698	Negative charged surface: 226.675	Volume: 393.75
Hydrophobic surface: 561.582	Hydrophilic surface: 147.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.