MMsINC Database Search


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MMsINC code: MMs00832447

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O(C)c1cc(ccc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N2O/c1-25-19-14-8-13-18(15-19)22-23-20(16-9-4-2-5-10-16)21(24-22)17-11-6-3-7-12-17/h2-15H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9158 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -7.5155	SlogP: 5.4193	Reactive groups: 0

Topological Properties
Globularity: 0.032736	Sterimol/B1: 2.98259	Sterimol/B2: 3.35508	Sterimol/B3: 5.05507
Sterimol/B4: 6.74875	Sterimol/L: 16.3233

Surface and Volume Properties
Accessible surface: 597.134	Positive charged surface: 370.446	Negative charged surface: 226.688	Volume: 330.875
Hydrophobic surface: 567.042	Hydrophilic surface: 30.092

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.