MMsINC Database Search


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MMsINC code: MMs00617516

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1O)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N2O2/c1-26-19-14-17(12-13-18(19)25)22-23-20(15-8-4-2-5-9-15)21(24-22)16-10-6-3-7-11-16/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)=92.9372 kcal/mol

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

Topological Properties
Globularity: 0.0369951	Sterimol/B1: 2.95017	Sterimol/B2: 3.35034	Sterimol/B3: 3.80187
Sterimol/B4: 7.91974	Sterimol/L: 15.7939

Surface and Volume Properties
Accessible surface: 614.993	Positive charged surface: 389.485	Negative charged surface: 225.508	Volume: 336.5
Hydrophobic surface: 538.611	Hydrophilic surface: 76.382

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.