MMsINC Database Search


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MMsINC code: MMs01227326

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.868 kcal/mol

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

Topological Properties
Globularity: 0.0864332	Sterimol/B1: 3.1539	Sterimol/B2: 3.30926	Sterimol/B3: 4.2897
Sterimol/B4: 5.74135	Sterimol/L: 16.665

Surface and Volume Properties
Accessible surface: 539.843	Positive charged surface: 315.257	Negative charged surface: 224.585	Volume: 289.5
Hydrophobic surface: 438.277	Hydrophilic surface: 101.566

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

MMs01227327
ENAMINE-ZINC00238470