MMsINC Database Search


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MMsINC code: MMs00765599

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H19N3O5/c23-19(15-3-1-2-4-16(15)22(24)25)21-9-7-20(8-10-21)12-14-5-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.422 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -3.98498	SlogP: 2.5479	Reactive groups: 0

Topological Properties
Globularity: 0.100824	Sterimol/B1: 2.60852	Sterimol/B2: 2.62991	Sterimol/B3: 5.75629
Sterimol/B4: 7.44717	Sterimol/L: 16.2965

Surface and Volume Properties
Accessible surface: 595.821	Positive charged surface: 374.937	Negative charged surface: 220.885	Volume: 329.875
Hydrophobic surface: 443.375	Hydrophilic surface: 152.446

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: 1

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Ions/Tautomers related molecules

MMs00765600
CHEMBRIDGE-ZINC04194989