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MMsINC code: MMs03692423

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(CC(O)CN(CCc1ccccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H22N2O4/c1-19(12-11-15-5-3-2-4-6-15)13-17(21)14-24-18-9-7-16(8-10-18)20(22)23/h2-10,17,21H,11-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.954 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.75021	SlogP: 2.50897	Reactive groups: 0

Topological Properties
Globularity: 0.0518949	Sterimol/B1: 2.33868	Sterimol/B2: 3.72065	Sterimol/B3: 3.80003
Sterimol/B4: 8.46708	Sterimol/L: 18.6646

Surface and Volume Properties
Accessible surface: 618.034	Positive charged surface: 363.426	Negative charged surface: 254.609	Volume: 320.875
Hydrophobic surface: 488.419	Hydrophilic surface: 129.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03692424
PUBCHEM-ZINC06379153