MMsINC Database Search


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MMsINC code: MMs00504696

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1O)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N2O2/c1-26-19-13-12-17(14-18(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)=93.6957 kcal/mol

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

Topological Properties
Globularity: 0.0306538	Sterimol/B1: 3.1536	Sterimol/B2: 3.24994	Sterimol/B3: 5.15416
Sterimol/B4: 6.79394	Sterimol/L: 16.8216

Surface and Volume Properties
Accessible surface: 613.381	Positive charged surface: 387.811	Negative charged surface: 225.57	Volume: 337.5
Hydrophobic surface: 535.489	Hydrophilic surface: 77.892

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.