MMsINC Database Search


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MMsINC code: MMs02706619

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=N\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H19N3O2/c1-3-19(4-2)16-11-7-15(8-12-16)18-13-14-5-9-17(10-6-14)20(21)22/h5-13H,3-4H2,1-2H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8226 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.68168	SlogP: 4.1916	Reactive groups: 0

Topological Properties
Globularity: 0.0442727	Sterimol/B1: 2.06005	Sterimol/B2: 2.45885	Sterimol/B3: 4.58468
Sterimol/B4: 6.12383	Sterimol/L: 17.7867

Surface and Volume Properties
Accessible surface: 572.558	Positive charged surface: 324.42	Negative charged surface: 248.139	Volume: 296.75
Hydrophobic surface: 414.703	Hydrophilic surface: 157.855

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