MMsINC Database Search


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MMsINC code: MMs01565344

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1cc(O)c(cc1)/C(=N/Nc1cc(ccc1)C)/C

InChI:

InChI=1/C16H18N2O2/c1-11-5-4-6-13(9-11)18-17-12(2)15-8-7-14(20-3)10-16(15)19/h4-10,18-19H,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9306 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.47542	SlogP: 3.54532	Reactive groups: 0

Topological Properties
Globularity: 0.00759003	Sterimol/B1: 2.35826	Sterimol/B2: 2.50888	Sterimol/B3: 3.95271
Sterimol/B4: 5.1772	Sterimol/L: 18.0285

Surface and Volume Properties
Accessible surface: 530.934	Positive charged surface: 342.579	Negative charged surface: 188.354	Volume: 275.375
Hydrophobic surface: 471.234	Hydrophilic surface: 59.7

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.