MMsINC Database Search


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MMsINC code: MMs01945921

Type: Neutral
Formula: C₁₉H₂₄N₂O₆

SMILES:

O1C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(CCC)C2CC)C(OC1(C)C)=O

InChI:

InChI=1/C19H24N2O6/c1-5-9-20-14-8-7-13(21(24)25)10-12(14)11-19(15(20)6-2)16(22)26-18(3,4)27-17(19)23/h7-8,10,15H,5-6,9,11H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.511 kcal/mol

Physical Properties
Molecular Weight: 376.409 g/mol	logS: -4.65095	SlogP: 2.96837	Reactive groups: 0

Topological Properties
Globularity: 0.342743	Sterimol/B1: 2.33976	Sterimol/B2: 3.0511	Sterimol/B3: 7.02775
Sterimol/B4: 9.06125	Sterimol/L: 14.9658

Surface and Volume Properties
Accessible surface: 582.838	Positive charged surface: 320.838	Negative charged surface: 262	Volume: 337
Hydrophobic surface: 355.392	Hydrophilic surface: 227.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.