MMsINC Database Search


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MMsINC code: MMs02644715

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H19N3O2/c21-20(22)17-8-4-5-15(13-17)14-18-9-11-19(12-10-18)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.33 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.91715	SlogP: 3.1834	Reactive groups: 0

Topological Properties
Globularity: 0.113696	Sterimol/B1: 3.4643	Sterimol/B2: 3.74025	Sterimol/B3: 4.75677
Sterimol/B4: 5.04735	Sterimol/L: 16.3115

Surface and Volume Properties
Accessible surface: 542.451	Positive charged surface: 315.655	Negative charged surface: 226.796	Volume: 288.75
Hydrophobic surface: 440.559	Hydrophilic surface: 101.892

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

MMs02644716
PUBCHEM-ZINC00241094