MMsINC Database Search


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MMsINC code: MMs00122706

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCN(CC1)Cc1ccccc1C

InChI:

InChI=1/C19H23N3O2/c1-16-5-2-3-7-18(16)15-21-11-9-20(10-12-21)14-17-6-4-8-19(13-17)22(23)24/h2-8,13H,9-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.243 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.33511	SlogP: 3.75382	Reactive groups: 0

Topological Properties
Globularity: 0.0972776	Sterimol/B1: 2.83585	Sterimol/B2: 3.30785	Sterimol/B3: 4.70731
Sterimol/B4: 6.4373	Sterimol/L: 16.4601

Surface and Volume Properties
Accessible surface: 585.345	Positive charged surface: 357.07	Negative charged surface: 228.275	Volume: 324.875
Hydrophobic surface: 489.64	Hydrophilic surface: 95.705

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

MMs00122707
ASINEX-ZINC00351212