MMsINC Database Search


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MMsINC code: MMs03286027

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

Oc1ccccc1/C(=N/NC(=O)C1CC1c1ccccc1)/C

InChI:

InChI=1/C18H18N2O2/c1-12(14-9-5-6-10-17(14)21)19-20-18(22)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16,21H,11H2,1H3,(H,20,22)/b19-12-/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.077 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.52548	SlogP: 3.0361	Reactive groups: 0

Topological Properties
Globularity: 0.088186	Sterimol/B1: 2.36487	Sterimol/B2: 2.69062	Sterimol/B3: 4.94608
Sterimol/B4: 7.66613	Sterimol/L: 15.2346

Surface and Volume Properties
Accessible surface: 572.427	Positive charged surface: 323.516	Negative charged surface: 248.91	Volume: 295
Hydrophobic surface: 459.748	Hydrophilic surface: 112.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.