MMsINC Database Search


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MMsINC code: MMs02793683

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1c(cc(cc1C)C)C)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C18H20N2O4/c1-11-7-13(3)18(14(4)8-11)19-17(21)10-24-16-6-5-15(20(22)23)9-12(16)2/h5-9H,10H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.485 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.17725	SlogP: 3.84598	Reactive groups: 0

Topological Properties
Globularity: 0.0466618	Sterimol/B1: 3.33618	Sterimol/B2: 3.78891	Sterimol/B3: 4.25092
Sterimol/B4: 5.60991	Sterimol/L: 18.9216

Surface and Volume Properties
Accessible surface: 595.397	Positive charged surface: 330.81	Negative charged surface: 264.587	Volume: 313.25
Hydrophobic surface: 482.376	Hydrophilic surface: 113.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.