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MMsINC code: MMs00781024

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

OC(CN(C(CCc1ccccc1)C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H24N2O3/c1-15(11-12-16-7-4-3-5-8-16)20(2)14-19(22)17-9-6-10-18(13-17)21(23)24/h3-10,13,15,19,22H,11-12,14H2,1-2H3/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.548 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.20237	SlogP: 3.67677	Reactive groups: 0

Topological Properties
Globularity: 0.0947959	Sterimol/B1: 2.33424	Sterimol/B2: 3.60647	Sterimol/B3: 5.32773
Sterimol/B4: 5.5188	Sterimol/L: 18.5621

Surface and Volume Properties
Accessible surface: 599.858	Positive charged surface: 330.954	Negative charged surface: 268.904	Volume: 331.125
Hydrophobic surface: 465.637	Hydrophilic surface: 134.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00781025
CHEMBRIDGE-ZINC04729758