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MMsINC code: MMs03173470

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(Cc1[nH]c2c(n1)cccc2)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C18H18N2O2/c1-3-6-13-9-10-16(17(11-13)21-2)22-12-18-19-14-7-4-5-8-15(14)20-18/h3-11H,12H2,1-2H3,(H,19,20)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.939 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.93215	SlogP: 4.45	Reactive groups: 0

Topological Properties
Globularity: 0.00541259	Sterimol/B1: 2.37641	Sterimol/B2: 2.37796	Sterimol/B3: 2.87762
Sterimol/B4: 7.36018	Sterimol/L: 18.8801

Surface and Volume Properties
Accessible surface: 582.557	Positive charged surface: 380.313	Negative charged surface: 202.244	Volume: 297.5
Hydrophobic surface: 512.887	Hydrophilic surface: 69.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.