MMsINC Database Search


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MMsINC code: MMs00105519

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccc(O)cc1)-c1ccccc1

InChI:

InChI=1/C22H18N2O2/c1-26-19-13-9-17(10-14-19)22-23-20(15-5-3-2-4-6-15)21(24-22)16-7-11-18(25)12-8-16/h2-14,25H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5184 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.15355	SlogP: 5.1249	Reactive groups: 0

Topological Properties
Globularity: 0.0314702	Sterimol/B1: 3.02217	Sterimol/B2: 3.26524	Sterimol/B3: 5.84398
Sterimol/B4: 5.9952	Sterimol/L: 17.6678

Surface and Volume Properties
Accessible surface: 618.597	Positive charged surface: 387.47	Negative charged surface: 231.127	Volume: 338.875
Hydrophobic surface: 536.561	Hydrophilic surface: 82.036

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.