MMsINC Database Search


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MMsINC code: MMs02257158

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1ccccc1\C=N\CC\N=C\c1ccccc1OC

InChI:

InChI=1/C18H20N2O2/c1-21-17-9-5-3-7-15(17)13-19-11-12-20-14-16-8-4-6-10-18(16)22-2/h3-10,13-14H,11-12H2,1-2H3/b19-13+,20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.784 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.48174	SlogP: 3.2418	Reactive groups: 0

Topological Properties
Globularity: 0.0402266	Sterimol/B1: 2.27423	Sterimol/B2: 2.39392	Sterimol/B3: 4.51813
Sterimol/B4: 6.67893	Sterimol/L: 18.5422

Surface and Volume Properties
Accessible surface: 603.681	Positive charged surface: 463.784	Negative charged surface: 139.898	Volume: 305.375
Hydrophobic surface: 568.89	Hydrophilic surface: 34.791

Pharmacophoric Properties
Hydrogen bond donors: 0	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.