MMsINC Database Search


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MMsINC code: MMs03446718

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=C/c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H20N2O2/c1-3-19(4-2)17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)20(21)22/h5-14H,3-4H2,1-2H3/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.802 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -5.63112	SlogP: 4.6114	Reactive groups: 0

Topological Properties
Globularity: 0.184406	Sterimol/B1: 2.02152	Sterimol/B2: 5.55046	Sterimol/B3: 5.63263
Sterimol/B4: 6.30537	Sterimol/L: 12.8228

Surface and Volume Properties
Accessible surface: 542.349	Positive charged surface: 311.935	Negative charged surface: 230.414	Volume: 299.875
Hydrophobic surface: 401.039	Hydrophilic surface: 141.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.