MMsINC Database Search


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MMsINC code: MMs02980810

Type: Neutral
Formula: C₁₉H₁₉N₃O₆

SMILES:

O(c1ccc(cc1[N+](=O)[O-])C(=O)N1CC(CCC1)C)c1cc([N+](=O)[O-])c
cc1

InChI:

InChI=1/C19H19N3O6/c1-13-4-3-9-20(12-13)19(23)14-7-8-18(17(10-14)22(26)27)28-16-6-2-5-15(11-16)21(24)25/h2,5-8,10-11,13H,3-4,9,12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.485 kcal/mol

Physical Properties
Molecular Weight: 385.376 g/mol	logS: -5.74411	SlogP: 4.1674	Reactive groups: 0

Topological Properties
Globularity: 0.095315	Sterimol/B1: 1.969	Sterimol/B2: 3.78384	Sterimol/B3: 5.4423
Sterimol/B4: 7.19298	Sterimol/L: 16.9772

Surface and Volume Properties
Accessible surface: 614.346	Positive charged surface: 321.296	Negative charged surface: 293.05	Volume: 336.875
Hydrophobic surface: 405.836	Hydrophilic surface: 208.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.