MMsINC Database Search


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MMsINC code: MMs00277847

Type: Neutral
Formula: C₁₉H₁₉N₃O₇

SMILES:

O1CCN(CC1)C(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2
)cc1

InChI:

InChI=1/C19H19N3O7/c23-19(20-7-9-28-10-8-20)6-3-14-1-4-17(5-2-14)29-18-12-15(21(24)25)11-16(13-18)22(26)27/h1-2,4-5,11-13H,3,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.619 kcal/mol

Physical Properties
Molecular Weight: 401.375 g/mol	logS: -5.02306	SlogP: 3.08667	Reactive groups: 0

Topological Properties
Globularity: 0.0634179	Sterimol/B1: 3.47941	Sterimol/B2: 3.77501	Sterimol/B3: 4.78807
Sterimol/B4: 6.63863	Sterimol/L: 18.8655

Surface and Volume Properties
Accessible surface: 654.534	Positive charged surface: 359.995	Negative charged surface: 294.539	Volume: 350.375
Hydrophobic surface: 446.279	Hydrophilic surface: 208.255

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.