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MMsINC code: MMs03692420

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.945 kcal/mol

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

Topological Properties
Globularity: 0.0368402	Sterimol/B1: 2.07438	Sterimol/B2: 2.89774	Sterimol/B3: 4.2652
Sterimol/B4: 6.48694	Sterimol/L: 20.9859

Surface and Volume Properties
Accessible surface: 617.053	Positive charged surface: 362.47	Negative charged surface: 254.583	Volume: 322.875
Hydrophobic surface: 487.46	Hydrophilic surface: 129.593

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

MMs03692421
PUBCHEM-ZINC06379151