MMsINC Database Search


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MMsINC code: MMs01727903

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccccc1\C=N\C(C\N=C\c1ccccc1O)C

InChI:

InChI=1/C17H18N2O2/c1-13(19-12-15-7-3-5-9-17(15)21)10-18-11-14-6-2-4-8-16(14)20/h2-9,11-13,20-21H,10H2,1H3/b18-11+,19-12+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4804 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.98429	SlogP: 3.0243	Reactive groups: 0

Topological Properties
Globularity: 0.104767	Sterimol/B1: 2.32592	Sterimol/B2: 3.61985	Sterimol/B3: 3.81728
Sterimol/B4: 8.97584	Sterimol/L: 13.9532

Surface and Volume Properties
Accessible surface: 542.667	Positive charged surface: 355.566	Negative charged surface: 187.1	Volume: 288.125
Hydrophobic surface: 450.864	Hydrophilic surface: 91.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.