MMsINC Database Search


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MMsINC code: MMs01563456

Type: Neutral
Formula: C₂₁H₂₅N₃O₆

SMILES:

O1CCN(CC1)c1cc(OCC)c(NC(=O)c2ccccc2[N+](=O)[O-])cc1OCC

InChI:

InChI=1/C21H25N3O6/c1-3-29-19-14-18(23-9-11-28-12-10-23)20(30-4-2)13-16(19)22-21(25)15-7-5-6-8-17(15)24(26)27/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.854 kcal/mol

Physical Properties
Molecular Weight: 415.446 g/mol	logS: -5.11917	SlogP: 3.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0980892	Sterimol/B1: 2.34721	Sterimol/B2: 3.50928	Sterimol/B3: 5.52599
Sterimol/B4: 12.1377	Sterimol/L: 17.5015

Surface and Volume Properties
Accessible surface: 711.904	Positive charged surface: 490.554	Negative charged surface: 221.35	Volume: 385.25
Hydrophobic surface: 542.492	Hydrophilic surface: 169.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.