MMsINC Database Search


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MMsINC code: MMs00333803

Type: Neutral
Formula: C₂₀H₂₂N₄O₆

SMILES:

O=C(NCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C20H22N4O6/c25-19(15-5-9-17(10-6-15)23(27)28)21-13-3-1-2-4-14-22-20(26)16-7-11-18(12-8-16)24(29)30/h5-12H,1-4,13-14H2,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0908 kcal/mol

Physical Properties
Molecular Weight: 414.418 g/mol	logS: -5.85902	SlogP: 3.2232	Reactive groups: 0

Topological Properties
Globularity: 0.00411425	Sterimol/B1: 2.37461	Sterimol/B2: 2.37658	Sterimol/B3: 2.73821
Sterimol/B4: 5.65285	Sterimol/L: 26.8667

Surface and Volume Properties
Accessible surface: 722.63	Positive charged surface: 369.692	Negative charged surface: 352.938	Volume: 378.125
Hydrophobic surface: 474.576	Hydrophilic surface: 248.054

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: 0

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Ions/Tautomers related molecules: no related molecules available.