MMsINC Database Search


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MMsINC code: MMs01107943

Type: Neutral
Formula: C₂₃H₂₈N₄O₆

SMILES:

O1CCN(CC1)c1cc(N2CCN(CC2)C(=O)c2cc(OC)cc(OC)c2)ccc1[N+](=O)[
O-]

InChI:

InChI=1/C23H28N4O6/c1-31-19-13-17(14-20(16-19)32-2)23(28)26-7-5-24(6-8-26)18-3-4-21(27(29)30)22(15-18)25-9-11-33-12-10-25/h3-4,13-16H,5-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=278.604 kcal/mol

Physical Properties
Molecular Weight: 456.499 g/mol	logS: -4.40549	SlogP: 2.411	Reactive groups: 0

Topological Properties
Globularity: 0.0789633	Sterimol/B1: 2.39689	Sterimol/B2: 2.73273	Sterimol/B3: 5.85775
Sterimol/B4: 8.74098	Sterimol/L: 18.121

Surface and Volume Properties
Accessible surface: 722.849	Positive charged surface: 537.143	Negative charged surface: 185.706	Volume: 418
Hydrophobic surface: 568.578	Hydrophilic surface: 154.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.